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

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Related Compounds

2-(2-amino-3-chloroanilino)-5-benzylsulfanyl-1H-benzimidazole-4-carboxylic acid
CID 89028954
2-(2,3-dichloroanilino)-5-methylsulfanyl-1H-benzimidazole-4-carboxylic acid
CID 59862552
ethyl 2-(2,3-dichloroanilino)-5-fluoro-1H-benzimidazole-4-carboxylate
CID 66910241
2-(2,3-dichloroanilino)-4-hydroxy-1H-benzimidazole-5-carboxylic acid
CID 11473191
2-(3-chloro-2-methylanilino)-7-hydroxy-3H-benzimidazole-5-carbonitrile
CID 11437999
[4-[[2-(3-chloro-2-methylanilino)benzoyl]amino]phenyl]methanesulfonic acid
CID 175349501
N-[6-(3-chloro-2-methylanilino)pyridazin-3-yl]-2-phenylacetamide
CID 113047624
2-[1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidin-5-yl]acetic acid
CID 134290303
2-(3-chloro-2-methylanilino)-4-oxo-1H-pyridine-3-carboxylic acid
CID 163399738
N-(3-chloro-2-methylphenyl)-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-amine
CID 82562752
2-(3-chloro-2-methylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 113306588
2-N-benzyl-4-N-(3-chloro-2-methylphenyl)-6-methylpyrimidine-2,4-diamine
CID 112915711

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).