1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid

C15H11ClN4O5S2 — CID 19858129

IUPAC1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid
SMILESNS(=O)(=O)c1cc(C(=O)Nn2c(=S)[nH]c3cc(C(=O)O)ccc32)ccc1Cl
InChIInChI=1S/C15H11ClN4O5S2/c16-9-3-1-7(6-12(9)27(17,24)25)13(21)19-20-11-4-2-8(14(22)23)5-10(11)18-15(20)26/h1-6H,(H,18,26)(H,19,21)(H,22,23)(H2,17,24,25)
InChIKeyBLJSQWPWMACPJQ-UHFFFAOYSA-N
MW426.86 g/mol
LogP2.08
Rot. Bonds4

About 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid

1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid (PubChem CID 19858129) has the molecular formula C15H11ClN4O5S2 and a molecular weight of 426.86 g/mol. Its IUPAC name is 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid
PubChem CID19858129
Molecular FormulaC15H11ClN4O5S2
Molecular Weight426.86 g/mol
Exact Mass425.99
IUPAC Name1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid
SMILESNS(=O)(=O)c1cc(C(=O)Nn2c(=S)[nH]c3cc(C(=O)O)ccc32)ccc1Cl
InChIInChI=1S/C15H11ClN4O5S2/c16-9-3-1-7(6-12(9)27(17,24)25)13(21)19-20-11-4-2-8(14(22)23)5-10(11)18-15(20)26/h1-6H,(H,18,26)(H,19,21)(H,22,23)(H2,17,24,25)
InChIKeyBLJSQWPWMACPJQ-UHFFFAOYSA-N
XLogP2.08
TPSA147.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 52.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid (CID 19858129) is 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid is NS(=O)(=O)c1cc(C(=O)Nn2c(=S)[nH]c3cc(C(=O)O)ccc32)ccc1Cl.
What is the InChIKey of 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid?
The InChIKey is BLJSQWPWMACPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O5S2/c16-9-3-1-7(6-12(9)27(17,24)25)13(21)19-20-11-4-2-8(14(22)23)5-10(11)18-15(20)26/h1-6H,(H,18,26)(H,19,21)(H,22,23)(H2,17,24,25).
What are the key properties of 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid?
1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid has a molecular weight of 426.86 g/mol, XLogP of 2.08, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 19858129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).