4-chloro-3-sulfamoyl-N-(5-sulfamoyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzamide

C14H12ClN5O5S3 — CID 19858163

IUPAC4-chloro-3-sulfamoyl-N-(5-sulfamoyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzamide
SMILESNS(=O)(=O)c1ccc2c(c1)[nH]c(=S)n2NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C14H12ClN5O5S3/c15-9-3-1-7(5-12(9)28(17,24)25)13(21)19-20-11-4-2-8(27(16,22)23)6-10(11)18-14(20)26/h1-6H,(H,18,26)(H,19,21)(H2,16,22,23)(H2,17,24,25)
InChIKeyXPHCDLYXAZBTJD-UHFFFAOYSA-N
MW461.93 g/mol
LogP1.03
Rot. Bonds4

About 4-chloro-3-sulfamoyl-N-(5-sulfamoyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzamide

4-chloro-3-sulfamoyl-N-(5-sulfamoyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzamide (PubChem CID 19858163) has the molecular formula C14H12ClN5O5S3 and a molecular weight of 461.93 g/mol. Its IUPAC name is 4-chloro-3-sulfamoyl-N-(5-sulfamoyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzamide.

Molecular Properties

Compound Name4-chloro-3-sulfamoyl-N-(5-sulfamoyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzamide
PubChem CID19858163
Molecular FormulaC14H12ClN5O5S3
Molecular Weight461.93 g/mol
Exact Mass460.97
IUPAC Name4-chloro-3-sulfamoyl-N-(5-sulfamoyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzamide
SMILESNS(=O)(=O)c1ccc2c(c1)[nH]c(=S)n2NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C14H12ClN5O5S3/c15-9-3-1-7(5-12(9)28(17,24)25)13(21)19-20-11-4-2-8(27(16,22)23)6-10(11)18-14(20)26/h1-6H,(H,18,26)(H,19,21)(H2,16,22,23)(H2,17,24,25)
InChIKeyXPHCDLYXAZBTJD-UHFFFAOYSA-N
XLogP1.03
TPSA170.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.93
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 4-chloro-3-sulfamoyl-N-(5-sulfamoyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzamide?
The IUPAC name of 4-chloro-3-sulfamoyl-N-(5-sulfamoyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzamide (CID 19858163) is 4-chloro-3-sulfamoyl-N-(5-sulfamoyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzamide.
What is the SMILES notation for 4-chloro-3-sulfamoyl-N-(5-sulfamoyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzamide?
The canonical SMILES for 4-chloro-3-sulfamoyl-N-(5-sulfamoyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzamide is NS(=O)(=O)c1ccc2c(c1)[nH]c(=S)n2NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1.
What is the InChIKey of 4-chloro-3-sulfamoyl-N-(5-sulfamoyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzamide?
The InChIKey is XPHCDLYXAZBTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O5S3/c15-9-3-1-7(5-12(9)28(17,24)25)13(21)19-20-11-4-2-8(27(16,22)23)6-10(11)18-14(20)26/h1-6H,(H,18,26)(H,19,21)(H2,16,22,23)(H2,17,24,25).
What are the key properties of 4-chloro-3-sulfamoyl-N-(5-sulfamoyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzamide?
4-chloro-3-sulfamoyl-N-(5-sulfamoyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzamide has a molecular weight of 461.93 g/mol, XLogP of 1.03, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-sulfamoyl-N-(5-sulfamoyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzamide is sourced from PubChem (CID 19858163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).