5-(4-amino-5-benzoyl-2-sulfanylidene-3H-benzimidazole-1-carbonyl)-2-chlorobenzenesulfonamide

C21H15ClN4O4S2 — CID 150683239

IUPAC5-(4-amino-5-benzoyl-2-sulfanylidene-3H-benzimidazole-1-carbonyl)-2-chlorobenzenesulfonamide
SMILESNc1c(C(=O)c2ccccc2)ccc2c1[nH]c(=S)n2C(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C21H15ClN4O4S2/c22-14-8-6-12(10-16(14)32(24,29)30)20(28)26-15-9-7-13(17(23)18(15)25-21(26)31)19(27)11-4-2-1-3-5-11/h1-10H,23H2,(H,25,31)(H2,24,29,30)
InChIKeyJIHXKTGKQUGAQN-UHFFFAOYSA-N
MW486.96 g/mol
LogP3.50
Rot. Bonds4

About 5-(4-amino-5-benzoyl-2-sulfanylidene-3H-benzimidazole-1-carbonyl)-2-chlorobenzenesulfonamide

5-(4-amino-5-benzoyl-2-sulfanylidene-3H-benzimidazole-1-carbonyl)-2-chlorobenzenesulfonamide (PubChem CID 150683239) has the molecular formula C21H15ClN4O4S2 and a molecular weight of 486.96 g/mol. Its IUPAC name is 5-(4-amino-5-benzoyl-2-sulfanylidene-3H-benzimidazole-1-carbonyl)-2-chlorobenzenesulfonamide.

Molecular Properties

Compound Name5-(4-amino-5-benzoyl-2-sulfanylidene-3H-benzimidazole-1-carbonyl)-2-chlorobenzenesulfonamide
PubChem CID150683239
Molecular FormulaC21H15ClN4O4S2
Molecular Weight486.96 g/mol
Exact Mass486.02
IUPAC Name5-(4-amino-5-benzoyl-2-sulfanylidene-3H-benzimidazole-1-carbonyl)-2-chlorobenzenesulfonamide
SMILESNc1c(C(=O)c2ccccc2)ccc2c1[nH]c(=S)n2C(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C21H15ClN4O4S2/c22-14-8-6-12(10-16(14)32(24,29)30)20(28)26-15-9-7-13(17(23)18(15)25-21(26)31)19(27)11-4-2-1-3-5-11/h1-10H,23H2,(H,25,31)(H2,24,29,30)
InChIKeyJIHXKTGKQUGAQN-UHFFFAOYSA-N
XLogP3.50
TPSA141.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'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 5-(4-amino-5-benzoyl-2-sulfanylidene-3H-benzimidazole-1-carbonyl)-2-chlorobenzenesulfonamide?
The IUPAC name of 5-(4-amino-5-benzoyl-2-sulfanylidene-3H-benzimidazole-1-carbonyl)-2-chlorobenzenesulfonamide (CID 150683239) is 5-(4-amino-5-benzoyl-2-sulfanylidene-3H-benzimidazole-1-carbonyl)-2-chlorobenzenesulfonamide.
What is the SMILES notation for 5-(4-amino-5-benzoyl-2-sulfanylidene-3H-benzimidazole-1-carbonyl)-2-chlorobenzenesulfonamide?
The canonical SMILES for 5-(4-amino-5-benzoyl-2-sulfanylidene-3H-benzimidazole-1-carbonyl)-2-chlorobenzenesulfonamide is Nc1c(C(=O)c2ccccc2)ccc2c1[nH]c(=S)n2C(=O)c1ccc(Cl)c(S(N)(=O)=O)c1.
What is the InChIKey of 5-(4-amino-5-benzoyl-2-sulfanylidene-3H-benzimidazole-1-carbonyl)-2-chlorobenzenesulfonamide?
The InChIKey is JIHXKTGKQUGAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O4S2/c22-14-8-6-12(10-16(14)32(24,29)30)20(28)26-15-9-7-13(17(23)18(15)25-21(26)31)19(27)11-4-2-1-3-5-11/h1-10H,23H2,(H,25,31)(H2,24,29,30).
What are the key properties of 5-(4-amino-5-benzoyl-2-sulfanylidene-3H-benzimidazole-1-carbonyl)-2-chlorobenzenesulfonamide?
5-(4-amino-5-benzoyl-2-sulfanylidene-3H-benzimidazole-1-carbonyl)-2-chlorobenzenesulfonamide has a molecular weight of 486.96 g/mol, XLogP of 3.50, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-5-benzoyl-2-sulfanylidene-3H-benzimidazole-1-carbonyl)-2-chlorobenzenesulfonamide is sourced from PubChem (CID 150683239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).