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3-Hydroxypropyl 3-[({7-[amino(imino)methyl]-1-naphthyl}amino)carbonyl]benzenesulfonate

PubChem CID
11304895
Structure
3-Hydroxypropyl 3-[({7-[amino(imino)methyl]-1-naphthyl}amino)carbonyl]benzenesulfonate_small.png
3-Hydroxypropyl 3-[({7-[amino(imino)methyl]-1-naphthyl}amino)carbonyl]benzenesulfonate_3D_Structure.png
Molecular Formula
Synonyms
  • 3-HYDROXYPROPYL 3-[({7-[AMINO(IMINO)METHYL]-1-NAPHTHYL}AMINO)CARBONYL]BENZENESULFONATE
  • DB07022
  • PD005682
  • NS00072750
  • Q27095936
Molecular Weight
427.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2006-10-26
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
3-Hydroxypropyl 3-[({7-[amino(imino)methyl]-1-naphthyl}amino)carbonyl]benzenesulfonate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-hydroxypropyl 3-[(7-carbamimidoylnaphthalen-1-yl)carbamoyl]benzenesulfonate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C21H21N3O5S/c22-20(23)15-9-8-14-4-2-7-19(18(14)13-15)24-21(26)16-5-1-6-17(12-16)30(27,28)29-11-3-10-25/h1-2,4-9,12-13,25H,3,10-11H2,(H3,22,23)(H,24,26)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

PXERBGNIBOFZOW-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C1=CC2=C(C=C(C=C2)C(=N)N)C(=C1)NC(=O)C3=CC(=CC=C3)S(=O)(=O)OCCCO
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C21H21N3O5S
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 DrugBank ID

2.3.2 Metabolomics Workbench ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
427.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
1.9
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
427.12019195 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
427.12019195 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
151 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
30
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
708
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.01.29)

3.2 Chemical Classes

3.2.1 Drugs

Pharmaceuticals -> Listed in ZINC15
S55 | ZINC15PHARMA | Pharmaceuticals from ZINC15 | DOI:10.5281/zenodo.3247749

5 Literature

5.1 Consolidated References

6 Patents

6.1 WIPO PATENTSCOPE

7 Interactions and Pathways

7.1 Protein Bound 3D Structures

7.1.1 Ligands from Protein Bound 3D Structures

PDBe Ligand Code
PDBe Conformer

7.2 Chemical-Target Interactions

8 Classification

8.1 NORMAN Suspect List Exchange Classification

9 Information Sources

  1. DrugBank
    LICENSE
    Creative Common's Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/legalcode)
    https://www.drugbank.ca/legal/terms_of_use
    3-Hydroxypropyl 3-[(7-carbamimidoyl-1-naphthyl)carbamoyl]benzenesulfonate
    https://www.drugbank.ca/drugs/DB07022
  2. Metabolomics Workbench
    3-Hydroxypropyl 3-[(7-carbamimidoyl-1-naphthyl)carbamoyl]benzenesulfonate
    https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=150206
  3. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    3-hydroxypropyl 3-[({7-[amino(imino)methyl]-1-phthyl}amino)carbonyl]benzenesulfote
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  4. Protein Data Bank in Europe (PDBe)
  5. RCSB Protein Data Bank (RCSB PDB)
    LICENSE
    Data files contained in the PDB archive (ftp://ftp.wwpdb.org) are free of all copyright restrictions and made fully and freely available for both non-commercial and commercial use. Users of the data should attribute the original authors of that structural data.
    https://www.rcsb.org/pages/policies
  6. Wikidata
    3-HYDROXYPROPYL 3-[({7-[AMINO(IMINO)METHYL]-1-NAPHTHYL}AMINO)CARBONYL]BENZENESULFONATE
    https://www.wikidata.org/wiki/Q27095936
  7. PubChem
  8. PATENTSCOPE (WIPO)
CONTENTS