An official website of the United States government

4-{[3-(4-Dimethylamino-3-furan-2-yl-phenylsulfamoyl)benzenesulfonylamino]methyl}piperidine-1-carboxylic acid tert-butyl ester

PubChem CID
53361247
Structure
4-{[3-(4-Dimethylamino-3-furan-2-yl-phenylsulfamoyl)benzenesulfonylamino]methyl}piperidine-1-carboxylic acid tert-butyl ester_small.png
4-{[3-(4-Dimethylamino-3-furan-2-yl-phenylsulfamoyl)benzenesulfonylamino]methyl}piperidine-1-carboxylic acid tert-butyl ester_3D_Structure.png
Molecular Formula
Synonyms
  • CHEMBL3701806
  • SCHEMBL14696656
  • OSYXBVITALOGHM-UHFFFAOYSA-N
  • BDBM125988
  • US8772297, Y244
Molecular Weight
618.8 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2011-09-19
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
4-{[3-(4-Dimethylamino-3-furan-2-yl-phenylsulfamoyl)benzenesulfonylamino]methyl}piperidine-1-carboxylic acid tert-butyl ester.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl 4-[[[3-[[4-(dimethylamino)-3-(furan-2-yl)phenyl]sulfamoyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C29H38N4O7S2/c1-29(2,3)40-28(34)33-15-13-21(14-16-33)20-30-41(35,36)23-8-6-9-24(19-23)42(37,38)31-22-11-12-26(32(4)5)25(18-22)27-10-7-17-39-27/h6-12,17-19,21,30-31H,13-16,20H2,1-5H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

OSYXBVITALOGHM-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC(C)(C)OC(=O)N1CCC(CC1)CNS(=O)(=O)C2=CC(=CC=C2)S(=O)(=O)NC3=CC(=C(C=C3)N(C)C)C4=CC=CO4
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C29H38N4O7S2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.3.2 Nikkaji Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
618.8 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
3.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
11
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
618.21819191 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
618.21819191 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
155Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
42
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1110
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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 2021.10.14)

5 Patents

5.1 Depositor-Supplied Patent Identifiers

5.2 WIPO PATENTSCOPE

5.3 Chemical Co-Occurrences in Patents

5.4 Chemical-Disease Co-Occurrences in Patents

5.5 Chemical-Gene Co-Occurrences in Patents

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 MolGenie Organic Chemistry Ontology

8 Information Sources

CONTENTS