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

C21H15ClN4O4S2 — CID 19858136

IUPACN-(5-benzoyl-2-sulfanylidene-3H-benzimidazol-1-yl)-4-chloro-3-sulfamoylbenzamide
SMILESNS(=O)(=O)c1cc(C(=O)Nn2c(=S)[nH]c3cc(C(=O)c4ccccc4)ccc32)ccc1Cl
InChIInChI=1S/C21H15ClN4O4S2/c22-15-8-6-14(11-18(15)32(23,29)30)20(28)25-26-17-9-7-13(10-16(17)24-21(26)31)19(27)12-4-2-1-3-5-12/h1-11H,(H,24,31)(H,25,28)(H2,23,29,30)
InChIKeyZZMIRZBKXJNNFW-UHFFFAOYSA-N
MW486.96 g/mol
LogP3.61
Rot. Bonds5

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

N-(5-benzoyl-2-sulfanylidene-3H-benzimidazol-1-yl)-4-chloro-3-sulfamoylbenzamide (PubChem CID 19858136) has the molecular formula C21H15ClN4O4S2 and a molecular weight of 486.96 g/mol. Its IUPAC name is N-(5-benzoyl-2-sulfanylidene-3H-benzimidazol-1-yl)-4-chloro-3-sulfamoylbenzamide.

Molecular Properties

Compound NameN-(5-benzoyl-2-sulfanylidene-3H-benzimidazol-1-yl)-4-chloro-3-sulfamoylbenzamide
PubChem CID19858136
Molecular FormulaC21H15ClN4O4S2
Molecular Weight486.96 g/mol
Exact Mass486.02
IUPAC NameN-(5-benzoyl-2-sulfanylidene-3H-benzimidazol-1-yl)-4-chloro-3-sulfamoylbenzamide
SMILESNS(=O)(=O)c1cc(C(=O)Nn2c(=S)[nH]c3cc(C(=O)c4ccccc4)ccc32)ccc1Cl
InChIInChI=1S/C21H15ClN4O4S2/c22-15-8-6-14(11-18(15)32(23,29)30)20(28)25-26-17-9-7-13(10-16(17)24-21(26)31)19(27)12-4-2-1-3-5-12/h1-11H,(H,24,31)(H,25,28)(H2,23,29,30)
InChIKeyZZMIRZBKXJNNFW-UHFFFAOYSA-N
XLogP3.61
TPSA127.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 53.61
H-Bond Donors ≤ 53
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 N-(5-benzoyl-2-sulfanylidene-3H-benzimidazol-1-yl)-4-chloro-3-sulfamoylbenzamide?
The IUPAC name of N-(5-benzoyl-2-sulfanylidene-3H-benzimidazol-1-yl)-4-chloro-3-sulfamoylbenzamide (CID 19858136) is N-(5-benzoyl-2-sulfanylidene-3H-benzimidazol-1-yl)-4-chloro-3-sulfamoylbenzamide.
What is the SMILES notation for N-(5-benzoyl-2-sulfanylidene-3H-benzimidazol-1-yl)-4-chloro-3-sulfamoylbenzamide?
The canonical SMILES for N-(5-benzoyl-2-sulfanylidene-3H-benzimidazol-1-yl)-4-chloro-3-sulfamoylbenzamide is NS(=O)(=O)c1cc(C(=O)Nn2c(=S)[nH]c3cc(C(=O)c4ccccc4)ccc32)ccc1Cl.
What is the InChIKey of N-(5-benzoyl-2-sulfanylidene-3H-benzimidazol-1-yl)-4-chloro-3-sulfamoylbenzamide?
The InChIKey is ZZMIRZBKXJNNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O4S2/c22-15-8-6-14(11-18(15)32(23,29)30)20(28)25-26-17-9-7-13(10-16(17)24-21(26)31)19(27)12-4-2-1-3-5-12/h1-11H,(H,24,31)(H,25,28)(H2,23,29,30).
What are the key properties of N-(5-benzoyl-2-sulfanylidene-3H-benzimidazol-1-yl)-4-chloro-3-sulfamoylbenzamide?
N-(5-benzoyl-2-sulfanylidene-3H-benzimidazol-1-yl)-4-chloro-3-sulfamoylbenzamide has a molecular weight of 486.96 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzoyl-2-sulfanylidene-3H-benzimidazol-1-yl)-4-chloro-3-sulfamoylbenzamide is sourced from PubChem (CID 19858136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).