5-benzylsulfonyl-2-(3-chloro-2-methylanilino)-1H-benzimidazole-4-carboxylic acid

C22H18ClN3O4S — CID 70849216

IUPAC5-benzylsulfonyl-2-(3-chloro-2-methylanilino)-1H-benzimidazole-4-carboxylic acid
SMILESCc1c(Cl)cccc1Nc1nc2c(C(=O)O)c(S(=O)(=O)Cc3ccccc3)ccc2[nH]1
InChIInChI=1S/C22H18ClN3O4S/c1-13-15(23)8-5-9-16(13)24-22-25-17-10-11-18(19(21(27)28)20(17)26-22)31(29,30)12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,27,28)(H2,24,25,26)
InChIKeyDRWWNRFRGVBWJD-UHFFFAOYSA-N
MW455.92 g/mol
LogP4.94
Rot. Bonds6

About 5-benzylsulfonyl-2-(3-chloro-2-methylanilino)-1H-benzimidazole-4-carboxylic acid

5-benzylsulfonyl-2-(3-chloro-2-methylanilino)-1H-benzimidazole-4-carboxylic acid (PubChem CID 70849216) has the molecular formula C22H18ClN3O4S and a molecular weight of 455.92 g/mol. Its IUPAC name is 5-benzylsulfonyl-2-(3-chloro-2-methylanilino)-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-benzylsulfonyl-2-(3-chloro-2-methylanilino)-1H-benzimidazole-4-carboxylic acid
PubChem CID70849216
Molecular FormulaC22H18ClN3O4S
Molecular Weight455.92 g/mol
Exact Mass455.07
IUPAC Name5-benzylsulfonyl-2-(3-chloro-2-methylanilino)-1H-benzimidazole-4-carboxylic acid
SMILESCc1c(Cl)cccc1Nc1nc2c(C(=O)O)c(S(=O)(=O)Cc3ccccc3)ccc2[nH]1
InChIInChI=1S/C22H18ClN3O4S/c1-13-15(23)8-5-9-16(13)24-22-25-17-10-11-18(19(21(27)28)20(17)26-22)31(29,30)12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,27,28)(H2,24,25,26)
InChIKeyDRWWNRFRGVBWJD-UHFFFAOYSA-N
XLogP4.94
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-benzylsulfonyl-2-(3-chloro-2-methylanilino)-1H-benzimidazole-4-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfonyl-2-(3-chloro-2-methylanilino)-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 5-benzylsulfonyl-2-(3-chloro-2-methylanilino)-1H-benzimidazole-4-carboxylic acid (CID 70849216) is 5-benzylsulfonyl-2-(3-chloro-2-methylanilino)-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 5-benzylsulfonyl-2-(3-chloro-2-methylanilino)-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 5-benzylsulfonyl-2-(3-chloro-2-methylanilino)-1H-benzimidazole-4-carboxylic acid is Cc1c(Cl)cccc1Nc1nc2c(C(=O)O)c(S(=O)(=O)Cc3ccccc3)ccc2[nH]1.
What is the InChIKey of 5-benzylsulfonyl-2-(3-chloro-2-methylanilino)-1H-benzimidazole-4-carboxylic acid?
The InChIKey is DRWWNRFRGVBWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O4S/c1-13-15(23)8-5-9-16(13)24-22-25-17-10-11-18(19(21(27)28)20(17)26-22)31(29,30)12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,27,28)(H2,24,25,26).
What are the key properties of 5-benzylsulfonyl-2-(3-chloro-2-methylanilino)-1H-benzimidazole-4-carboxylic acid?
5-benzylsulfonyl-2-(3-chloro-2-methylanilino)-1H-benzimidazole-4-carboxylic acid has a molecular weight of 455.92 g/mol, XLogP of 4.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfonyl-2-(3-chloro-2-methylanilino)-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 70849216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).