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

C15H11ClN4O5S2 — CID 150112459

IUPAC4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid
SMILESNc1c(C(=O)O)ccc2c1[nH]c(=S)n2C(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C15H11ClN4O5S2/c16-8-3-1-6(5-10(8)27(18,24)25)13(21)20-9-4-2-7(14(22)23)11(17)12(9)19-15(20)26/h1-5H,17H2,(H,19,26)(H,22,23)(H2,18,24,25)
InChIKeyDXNYHEAPTKJDNG-UHFFFAOYSA-N
MW426.86 g/mol
LogP1.97
Rot. Bonds3

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

4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid (PubChem CID 150112459) has the molecular formula C15H11ClN4O5S2 and a molecular weight of 426.86 g/mol. Its IUPAC name is 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid
PubChem CID150112459
Molecular FormulaC15H11ClN4O5S2
Molecular Weight426.86 g/mol
Exact Mass425.99
IUPAC Name4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid
SMILESNc1c(C(=O)O)ccc2c1[nH]c(=S)n2C(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C15H11ClN4O5S2/c16-8-3-1-6(5-10(8)27(18,24)25)13(21)20-9-4-2-7(14(22)23)11(17)12(9)19-15(20)26/h1-5H,17H2,(H,19,26)(H,22,23)(H2,18,24,25)
InChIKeyDXNYHEAPTKJDNG-UHFFFAOYSA-N
XLogP1.97
TPSA161.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid (CID 150112459) is 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid is Nc1c(C(=O)O)ccc2c1[nH]c(=S)n2C(=O)c1ccc(Cl)c(S(N)(=O)=O)c1.
What is the InChIKey of 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid?
The InChIKey is DXNYHEAPTKJDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O5S2/c16-8-3-1-6(5-10(8)27(18,24)25)13(21)20-9-4-2-7(14(22)23)11(17)12(9)19-15(20)26/h1-5H,17H2,(H,19,26)(H,22,23)(H2,18,24,25).
What are the key properties of 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid?
4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid has a molecular weight of 426.86 g/mol, XLogP of 1.97, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-chloro-3-sulfamoylbenzoyl)-2-sulfanylidene-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 150112459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).