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Methanesulfonanilide, 4'-((4-(butylcarbamoyl)-9-acridinyl)amino)-3'-methoxy-

PubChem CID
149572
Structure
Methanesulfonanilide, 4'-((4-(butylcarbamoyl)-9-acridinyl)amino)-3'-methoxy-_small.png
Methanesulfonanilide, 4'-((4-(butylcarbamoyl)-9-acridinyl)amino)-3'-methoxy-_3D_Structure.png
Molecular Formula
Synonyms
  • BRN 0465877
  • Methanesulfonanilide, 4'-((4-(butylcarbamoyl)-9-acridinyl)amino)-3'-methoxy-
  • 76708-58-2
  • DTXSID80227531
  • 4'-((4-(Butylcarbamoyl)-9-acridinyl)amino)-3'-methoxymethanesulfonanilide
Molecular Weight
492.6 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Methanesulfonanilide, 4'-((4-(butylcarbamoyl)-9-acridinyl)amino)-3'-methoxy-.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-butyl-9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carboxamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C26H28N4O4S/c1-4-5-15-27-26(31)20-11-8-10-19-24(18-9-6-7-12-21(18)28-25(19)20)29-22-14-13-17(16-23(22)34-2)30-35(3,32)33/h6-14,16,30H,4-5,15H2,1-3H3,(H,27,31)(H,28,29)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

CCCCNC(=O)C1=CC=CC2=C(C3=CC=CC=C3N=C21)NC4=C(C=C(C=C4)NS(=O)(=O)C)OC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C26H28N4O4S
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

76708-58-2

2.3.2 ChEMBL ID

2.3.3 DSSTox Substance ID

2.3.4 Nikkaji Number

2.3.5 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
492.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
4.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
492.18312656 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
492.18312656 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
118 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
35
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
804
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 Chemical Vendors

6 Toxicity

6.1 Toxicological Information

6.1.1 Acute Effects

7 Literature

7.1 Consolidated References

8 Biological Test Results

8.1 BioAssay Results

9 Classification

9.1 ChemIDplus

9.2 MolGenie Organic Chemistry Ontology

10 Information Sources

CONTENTS