5-(4-amino-5-methylsulfonyl-2-sulfanylidene-3H-benzimidazole-1-carbonyl)-2-chlorobenzenesulfonamide

C15H13ClN4O5S3 — CID 151394499

IUPAC5-(4-amino-5-methylsulfonyl-2-sulfanylidene-3H-benzimidazole-1-carbonyl)-2-chlorobenzenesulfonamide
SMILESCS(=O)(=O)c1ccc2c([nH]c(=S)n2C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c1N
InChIInChI=1S/C15H13ClN4O5S3/c1-27(22,23)10-5-4-9-13(12(10)17)19-15(26)20(9)14(21)7-2-3-8(16)11(6-7)28(18,24)25/h2-6H,17H2,1H3,(H,19,26)(H2,18,24,25)
InChIKeyOVDVFGDSKGBNRI-UHFFFAOYSA-N
MW460.95 g/mol
LogP1.67
Rot. Bonds3

About 5-(4-amino-5-methylsulfonyl-2-sulfanylidene-3H-benzimidazole-1-carbonyl)-2-chlorobenzenesulfonamide

5-(4-amino-5-methylsulfonyl-2-sulfanylidene-3H-benzimidazole-1-carbonyl)-2-chlorobenzenesulfonamide (PubChem CID 151394499) has the molecular formula C15H13ClN4O5S3 and a molecular weight of 460.95 g/mol. Its IUPAC name is 5-(4-amino-5-methylsulfonyl-2-sulfanylidene-3H-benzimidazole-1-carbonyl)-2-chlorobenzenesulfonamide.

Molecular Properties

Compound Name5-(4-amino-5-methylsulfonyl-2-sulfanylidene-3H-benzimidazole-1-carbonyl)-2-chlorobenzenesulfonamide
PubChem CID151394499
Molecular FormulaC15H13ClN4O5S3
Molecular Weight460.95 g/mol
Exact Mass459.97
IUPAC Name5-(4-amino-5-methylsulfonyl-2-sulfanylidene-3H-benzimidazole-1-carbonyl)-2-chlorobenzenesulfonamide
SMILESCS(=O)(=O)c1ccc2c([nH]c(=S)n2C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c1N
InChIInChI=1S/C15H13ClN4O5S3/c1-27(22,23)10-5-4-9-13(12(10)17)19-15(26)20(9)14(21)7-2-3-8(16)11(6-7)28(18,24)25/h2-6H,17H2,1H3,(H,19,26)(H2,18,24,25)
InChIKeyOVDVFGDSKGBNRI-UHFFFAOYSA-N
XLogP1.67
TPSA158.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.95
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-5-methylsulfonyl-2-sulfanylidene-3H-benzimidazole-1-carbonyl)-2-chlorobenzenesulfonamide?
The IUPAC name of 5-(4-amino-5-methylsulfonyl-2-sulfanylidene-3H-benzimidazole-1-carbonyl)-2-chlorobenzenesulfonamide (CID 151394499) is 5-(4-amino-5-methylsulfonyl-2-sulfanylidene-3H-benzimidazole-1-carbonyl)-2-chlorobenzenesulfonamide.
What is the SMILES notation for 5-(4-amino-5-methylsulfonyl-2-sulfanylidene-3H-benzimidazole-1-carbonyl)-2-chlorobenzenesulfonamide?
The canonical SMILES for 5-(4-amino-5-methylsulfonyl-2-sulfanylidene-3H-benzimidazole-1-carbonyl)-2-chlorobenzenesulfonamide is CS(=O)(=O)c1ccc2c([nH]c(=S)n2C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c1N.
What is the InChIKey of 5-(4-amino-5-methylsulfonyl-2-sulfanylidene-3H-benzimidazole-1-carbonyl)-2-chlorobenzenesulfonamide?
The InChIKey is OVDVFGDSKGBNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O5S3/c1-27(22,23)10-5-4-9-13(12(10)17)19-15(26)20(9)14(21)7-2-3-8(16)11(6-7)28(18,24)25/h2-6H,17H2,1H3,(H,19,26)(H2,18,24,25).
What are the key properties of 5-(4-amino-5-methylsulfonyl-2-sulfanylidene-3H-benzimidazole-1-carbonyl)-2-chlorobenzenesulfonamide?
5-(4-amino-5-methylsulfonyl-2-sulfanylidene-3H-benzimidazole-1-carbonyl)-2-chlorobenzenesulfonamide has a molecular weight of 460.95 g/mol, XLogP of 1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-5-methylsulfonyl-2-sulfanylidene-3H-benzimidazole-1-carbonyl)-2-chlorobenzenesulfonamide is sourced from PubChem (CID 151394499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).