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

C15H13ClN4O6S2 — CID 19858161

IUPAC1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid;hydrate
SMILESNS(=O)(=O)c1cc(C(=O)Nn2c(=S)[nH]c3cc(C(=O)O)ccc32)ccc1Cl.O
InChIInChI=1S/C15H11ClN4O5S2.H2O/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);1H2
InChIKeyXJIZMUPNMBUYRR-UHFFFAOYSA-N
MW444.88 g/mol
LogP1.26
Rot. Bonds4

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

1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid;hydrate (PubChem CID 19858161) has the molecular formula C15H13ClN4O6S2 and a molecular weight of 444.88 g/mol. Its IUPAC name is 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid;hydrate.

Molecular Properties

Compound Name1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid;hydrate
PubChem CID19858161
Molecular FormulaC15H13ClN4O6S2
Molecular Weight444.88 g/mol
Exact Mass444.00
IUPAC Name1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid;hydrate
SMILESNS(=O)(=O)c1cc(C(=O)Nn2c(=S)[nH]c3cc(C(=O)O)ccc32)ccc1Cl.O
InChIInChI=1S/C15H11ClN4O5S2.H2O/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);1H2
InChIKeyXJIZMUPNMBUYRR-UHFFFAOYSA-N
XLogP1.26
TPSA178.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid;hydrate?
The IUPAC name of 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid;hydrate (CID 19858161) is 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid;hydrate.
What is the SMILES notation for 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid;hydrate?
The canonical SMILES for 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid;hydrate is NS(=O)(=O)c1cc(C(=O)Nn2c(=S)[nH]c3cc(C(=O)O)ccc32)ccc1Cl.O.
What is the InChIKey of 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid;hydrate?
The InChIKey is XJIZMUPNMBUYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O5S2.H2O/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);1H2.
What are the key properties of 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid;hydrate?
1-[(4-chloro-3-sulfamoylbenzoyl)amino]-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid;hydrate has a molecular weight of 444.88 g/mol, XLogP of 1.26, 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;hydrate is sourced from PubChem (CID 19858161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).