4-chloro-N-(5-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-sulfamoylbenzamide

C15H10ClN5O3S2 — CID 19858134

IUPAC4-chloro-N-(5-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-sulfamoylbenzamide
SMILESN#Cc1ccc2c(c1)[nH]c(=S)n2NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C15H10ClN5O3S2/c16-10-3-2-9(6-13(10)26(18,23)24)14(22)20-21-12-4-1-8(7-17)5-11(12)19-15(21)25/h1-6H,(H,19,25)(H,20,22)(H2,18,23,24)
InChIKeyWRHDVDWAMYGWPJ-UHFFFAOYSA-N
MW407.86 g/mol
LogP2.26
Rot. Bonds3

About 4-chloro-N-(5-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-sulfamoylbenzamide

4-chloro-N-(5-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-sulfamoylbenzamide (PubChem CID 19858134) has the molecular formula C15H10ClN5O3S2 and a molecular weight of 407.86 g/mol. Its IUPAC name is 4-chloro-N-(5-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-sulfamoylbenzamide.

Molecular Properties

Compound Name4-chloro-N-(5-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-sulfamoylbenzamide
PubChem CID19858134
Molecular FormulaC15H10ClN5O3S2
Molecular Weight407.86 g/mol
Exact Mass406.99
IUPAC Name4-chloro-N-(5-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-sulfamoylbenzamide
SMILESN#Cc1ccc2c(c1)[nH]c(=S)n2NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C15H10ClN5O3S2/c16-10-3-2-9(6-13(10)26(18,23)24)14(22)20-21-12-4-1-8(7-17)5-11(12)19-15(21)25/h1-6H,(H,19,25)(H,20,22)(H2,18,23,24)
InChIKeyWRHDVDWAMYGWPJ-UHFFFAOYSA-N
XLogP2.26
TPSA133.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-sulfamoyl-N-[2-sulfanylidene-5-(trifluoromethyl)-3H-benzimidazol-1-yl]benzamide
CID 19858113
4-chloro-3-(dimethylaminomethylideneamino)sulfonyl-N-[2-sulfanylidene-5-(trifluoromethyl)-3H-benzimidazol-1-yl]benzamide
CID 53876028
1-[(4-Chloro-3-sulfamoylbenzoyl)amino]-3-(4-fluorophenyl)thiourea
CID 8767846
1-[(4-Chloro-3-sulfamoylbenzoyl)amino]-3-(2-fluorophenyl)thiourea
CID 9468643
4-chloro-N-(5-methylsulfonyl-2-sulfanylidene-3H-benzimidazol-1-yl)-3-sulfamoylbenzamide
CID 19858130
N-(5-benzoyl-2-sulfanylidene-3H-benzimidazol-1-yl)-4-chloro-3-sulfamoylbenzamide
CID 19858136
4-chloro-3-sulfamoyl-N-(5-sulfamoyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzamide
CID 19858163
4-chloro-3-(dimethylaminomethylideneamino)sulfonyl-N-(5-sulfamoyl-2-sulfanylidene-3H-benzimidazol-1-yl)benzamide
CID 53800412
5-[Amino-(2-amino-4-cyanophenyl)carbamoyl]-2-chlorobenzenesulfonamide
CID 145808291
5-(4-amino-5-cyano-2-sulfanylidene-3H-benzimidazole-1-carbonyl)-2-chlorobenzenesulfonamide
CID 149806698
1-[(4-Chloro-3-sulfamoylbenzoyl)amino]-3-(3-ethylphenyl)thiourea
CID 8448297
1-[(4-Chloro-3-sulfamoylbenzoyl)amino]-3-(4-ethylphenyl)thiourea
CID 8679681

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(5-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-sulfamoylbenzamide?
The IUPAC name of 4-chloro-N-(5-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-sulfamoylbenzamide (CID 19858134) is 4-chloro-N-(5-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-sulfamoylbenzamide.
What is the SMILES notation for 4-chloro-N-(5-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-sulfamoylbenzamide?
The canonical SMILES for 4-chloro-N-(5-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-sulfamoylbenzamide is N#Cc1ccc2c(c1)[nH]c(=S)n2NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1.
What is the InChIKey of 4-chloro-N-(5-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-sulfamoylbenzamide?
The InChIKey is WRHDVDWAMYGWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN5O3S2/c16-10-3-2-9(6-13(10)26(18,23)24)14(22)20-21-12-4-1-8(7-17)5-11(12)19-15(21)25/h1-6H,(H,19,25)(H,20,22)(H2,18,23,24).
What are the key properties of 4-chloro-N-(5-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-sulfamoylbenzamide?
4-chloro-N-(5-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-sulfamoylbenzamide has a molecular weight of 407.86 g/mol, XLogP of 2.26, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(5-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)-3-sulfamoylbenzamide is sourced from PubChem (CID 19858134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).