(2S)-1-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]pyrrolidine-2-carboxylic acid

C16H19N3O5S — CID 119365503

IUPAC(2S)-1-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]pyrrolidine-2-carboxylic acid
SMILESCS(=O)(=O)Cc1nc2ccccc2n1CC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C16H19N3O5S/c1-25(23,24)10-14-17-11-5-2-3-6-12(11)19(14)9-15(20)18-8-4-7-13(18)16(21)22/h2-3,5-6,13H,4,7-10H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyWVXDSDIRCFLLJE-ZDUSSCGKSA-N
MW365.41 g/mol
LogP0.66
Rot. Bonds5

About (2S)-1-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 119365503) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is (2S)-1-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID119365503
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name(2S)-1-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]pyrrolidine-2-carboxylic acid
SMILESCS(=O)(=O)Cc1nc2ccccc2n1CC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C16H19N3O5S/c1-25(23,24)10-14-17-11-5-2-3-6-12(11)19(14)9-15(20)18-8-4-7-13(18)16(21)22/h2-3,5-6,13H,4,7-10H2,1H3,(H,21,22)/t13-/m0/s1
InChIKeyWVXDSDIRCFLLJE-ZDUSSCGKSA-N
XLogP0.66
TPSA109.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(methylamino)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone;dihydrochloride
CID 119492684
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone
CID 51250220
N-cyclooctyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide
CID 34366434
1-[2-[2-(phenoxymethyl)benzimidazol-1-yl]acetyl]piperidine-2-carboxamide
CID 112758699
N-cyclopropyl-1-[2-[2-(phenoxymethyl)benzimidazol-1-yl]acetyl]pyrrolidine-2-carboxamide
CID 78857621
2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 30889458
1-[2-(9-oxoacridin-10-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119355662
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]ethanone
CID 112836711
2-[2-(2-hydroxyethyl)benzimidazol-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 40823641
N-[[(1S,2R)-2-methylcyclopropyl]methyl]-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide
CID 39601951
2-[1-[[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]cyclobutyl]acetic acid
CID 120522002
N-(2-amino-1-cyclohexylethyl)-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide
CID 119591544

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]pyrrolidine-2-carboxylic acid (CID 119365503) is (2S)-1-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]pyrrolidine-2-carboxylic acid is CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WVXDSDIRCFLLJE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-25(23,24)10-14-17-11-5-2-3-6-12(11)19(14)9-15(20)18-8-4-7-13(18)16(21)22/h2-3,5-6,13H,4,7-10H2,1H3,(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-1-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 365.41 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119365503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).