2-(6-methyl-1H-benzimidazol-2-yl)-N-[2-(methylsulfonylmethyl)phenyl]pyrrolidine-1-carboxamide

C21H24N4O3S — CID 49118752

IUPAC2-(6-methyl-1H-benzimidazol-2-yl)-N-[2-(methylsulfonylmethyl)phenyl]pyrrolidine-1-carboxamide
SMILESCc1ccc2nc(C3CCCN3C(=O)Nc3ccccc3CS(C)(=O)=O)[nH]c2c1
InChIInChI=1S/C21H24N4O3S/c1-14-9-10-17-18(12-14)23-20(22-17)19-8-5-11-25(19)21(26)24-16-7-4-3-6-15(16)13-29(2,27)28/h3-4,6-7,9-10,12,19H,5,8,11,13H2,1-2H3,(H,22,23)(H,24,26)
InChIKeyMRBPFMIHLIKLGL-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.78
Rot. Bonds4

About 2-(6-methyl-1H-benzimidazol-2-yl)-N-[2-(methylsulfonylmethyl)phenyl]pyrrolidine-1-carboxamide

2-(6-methyl-1H-benzimidazol-2-yl)-N-[2-(methylsulfonylmethyl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 49118752) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-(6-methyl-1H-benzimidazol-2-yl)-N-[2-(methylsulfonylmethyl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-(6-methyl-1H-benzimidazol-2-yl)-N-[2-(methylsulfonylmethyl)phenyl]pyrrolidine-1-carboxamide
PubChem CID49118752
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name2-(6-methyl-1H-benzimidazol-2-yl)-N-[2-(methylsulfonylmethyl)phenyl]pyrrolidine-1-carboxamide
SMILESCc1ccc2nc(C3CCCN3C(=O)Nc3ccccc3CS(C)(=O)=O)[nH]c2c1
InChIInChI=1S/C21H24N4O3S/c1-14-9-10-17-18(12-14)23-20(22-17)19-8-5-11-25(19)21(26)24-16-7-4-3-6-15(16)13-29(2,27)28/h3-4,6-7,9-10,12,19H,5,8,11,13H2,1-2H3,(H,22,23)(H,24,26)
InChIKeyMRBPFMIHLIKLGL-UHFFFAOYSA-N
XLogP3.78
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-methyl-1H-benzimidazol-2-yl)-N-[(1-phenylcyclopropyl)methyl]pyrrolidine-1-carboxamide
CID 139000386
2-[4-(hydroxymethyl)phenyl]-1-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 95871688
5-methyl-4-[2-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,2-dihydropyrazol-3-one
CID 91828476
1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 48997075
isoquinolin-1-yl-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 60612000
3-ethoxy-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 70753192
(2R)-N-(2,3-dihydro-1H-inden-4-yl)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-1-carboxamide
CID 125158817
1-(furan-2-yl)-2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethane-1,2-dione
CID 99996532
4-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-1H-quinolin-2-one
CID 94876669
[2-(1H-imidazol-2-yl)phenyl]-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 95897284
cis-(1S,3R)-2,2-dimethyl-3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 122065924
5-acetyl-6-methyl-3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 56881866

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-1H-benzimidazol-2-yl)-N-[2-(methylsulfonylmethyl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of 2-(6-methyl-1H-benzimidazol-2-yl)-N-[2-(methylsulfonylmethyl)phenyl]pyrrolidine-1-carboxamide (CID 49118752) is 2-(6-methyl-1H-benzimidazol-2-yl)-N-[2-(methylsulfonylmethyl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-(6-methyl-1H-benzimidazol-2-yl)-N-[2-(methylsulfonylmethyl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 2-(6-methyl-1H-benzimidazol-2-yl)-N-[2-(methylsulfonylmethyl)phenyl]pyrrolidine-1-carboxamide is Cc1ccc2nc(C3CCCN3C(=O)Nc3ccccc3CS(C)(=O)=O)[nH]c2c1.
What is the InChIKey of 2-(6-methyl-1H-benzimidazol-2-yl)-N-[2-(methylsulfonylmethyl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is MRBPFMIHLIKLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-14-9-10-17-18(12-14)23-20(22-17)19-8-5-11-25(19)21(26)24-16-7-4-3-6-15(16)13-29(2,27)28/h3-4,6-7,9-10,12,19H,5,8,11,13H2,1-2H3,(H,22,23)(H,24,26).
What are the key properties of 2-(6-methyl-1H-benzimidazol-2-yl)-N-[2-(methylsulfonylmethyl)phenyl]pyrrolidine-1-carboxamide?
2-(6-methyl-1H-benzimidazol-2-yl)-N-[2-(methylsulfonylmethyl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 412.52 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-1H-benzimidazol-2-yl)-N-[2-(methylsulfonylmethyl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 49118752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).