2-[1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-N-(2-methoxyphenyl)-3H-benzimidazole-5-sulfonamide

C23H20ClN3O3S2 — CID 4008566

IUPAC2-[1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-N-(2-methoxyphenyl)-3H-benzimidazole-5-sulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc2nc(C(Cl)=Cc3ccc(SC)cc3)[nH]c2c1
InChIInChI=1S/C23H20ClN3O3S2/c1-30-22-6-4-3-5-20(22)27-32(28,29)17-11-12-19-21(14-17)26-23(25-19)18(24)13-15-7-9-16(31-2)10-8-15/h3-14,27H,1-2H3,(H,25,26)
InChIKeyXWSJYXOSUWRIMI-UHFFFAOYSA-N
MW486.02 g/mol
LogP5.83
Rot. Bonds7

About 2-[1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-N-(2-methoxyphenyl)-3H-benzimidazole-5-sulfonamide

2-[1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-N-(2-methoxyphenyl)-3H-benzimidazole-5-sulfonamide (PubChem CID 4008566) has the molecular formula C23H20ClN3O3S2 and a molecular weight of 486.02 g/mol. Its IUPAC name is 2-[1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-N-(2-methoxyphenyl)-3H-benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-N-(2-methoxyphenyl)-3H-benzimidazole-5-sulfonamide
PubChem CID4008566
Molecular FormulaC23H20ClN3O3S2
Molecular Weight486.02 g/mol
Exact Mass485.06
IUPAC Name2-[1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-N-(2-methoxyphenyl)-3H-benzimidazole-5-sulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc2nc(C(Cl)=Cc3ccc(SC)cc3)[nH]c2c1
InChIInChI=1S/C23H20ClN3O3S2/c1-30-22-6-4-3-5-20(22)27-32(28,29)17-11-12-19-21(14-17)26-23(25-19)18(24)13-15-7-9-16(31-2)10-8-15/h3-14,27H,1-2H3,(H,25,26)
InChIKeyXWSJYXOSUWRIMI-UHFFFAOYSA-N
XLogP5.83
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.02
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-N-(2-methoxyphenyl)-3H-benzimidazole-5-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-methoxyphenyl)-3H-benzimidazole-5-sulfonamide
CID 3478023
N-(2-methoxyphenyl)-4-[2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 3393446
3-chloro-4-methoxy-N-(2-methoxyphenyl)benzenesulfonamide
CID 961849
4-amino-3-methoxy-N-(2-methoxyphenyl)benzenesulfonamide
CID 2330520
4-[(2-methoxyphenyl)sulfamoyl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzamide
CID 26619424
4-methoxy-3-[(4-methylsulfanylphenyl)sulfonylamino]-N-propan-2-ylbenzenesulfonamide
CID 92678167
3-iodo-4-methoxy-N-(2-methoxyphenyl)benzenesulfonamide
CID 1289218
2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135549186
4-amino-3-fluoro-N-(2-methoxyphenyl)benzenesulfonamide
CID 82843777
2-amino-N-(2-methoxyphenyl)-1,3-benzoxazole-5-sulfonamide
CID 4962335
N-(2-chlorophenyl)-2-(6-methyl-2-pyridinyl)-3H-benzimidazole-5-sulfonamide
CID 70573433
N-(2-methoxyphenyl)-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 26538254

Frequently Asked Questions

What is the IUPAC name of 2-[1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-N-(2-methoxyphenyl)-3H-benzimidazole-5-sulfonamide?
The IUPAC name of 2-[1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-N-(2-methoxyphenyl)-3H-benzimidazole-5-sulfonamide (CID 4008566) is 2-[1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-N-(2-methoxyphenyl)-3H-benzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-N-(2-methoxyphenyl)-3H-benzimidazole-5-sulfonamide?
The canonical SMILES for 2-[1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-N-(2-methoxyphenyl)-3H-benzimidazole-5-sulfonamide is COc1ccccc1NS(=O)(=O)c1ccc2nc(C(Cl)=Cc3ccc(SC)cc3)[nH]c2c1.
What is the InChIKey of 2-[1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-N-(2-methoxyphenyl)-3H-benzimidazole-5-sulfonamide?
The InChIKey is XWSJYXOSUWRIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S2/c1-30-22-6-4-3-5-20(22)27-32(28,29)17-11-12-19-21(14-17)26-23(25-19)18(24)13-15-7-9-16(31-2)10-8-15/h3-14,27H,1-2H3,(H,25,26).
What are the key properties of 2-[1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-N-(2-methoxyphenyl)-3H-benzimidazole-5-sulfonamide?
2-[1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-N-(2-methoxyphenyl)-3H-benzimidazole-5-sulfonamide has a molecular weight of 486.02 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-chloro-2-(4-methylsulfanylphenyl)ethenyl]-N-(2-methoxyphenyl)-3H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 4008566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).