[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone

C20H21N3O3S — CID 51270047

IUPAC[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)N1CCCC1c1nc2ccccc2[nH]1
InChIInChI=1S/C20H21N3O3S/c1-13-9-10-14(27(2,25)26)12-15(13)20(24)23-11-5-8-18(23)19-21-16-6-3-4-7-17(16)22-19/h3-4,6-7,9-10,12,18H,5,8,11H2,1-2H3,(H,21,22)
InChIKeyPQXOJHKHKRTGQY-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.25
Rot. Bonds3

About [2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone

[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone (PubChem CID 51270047) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is [2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone
PubChem CID51270047
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)N1CCCC1c1nc2ccccc2[nH]1
InChIInChI=1S/C20H21N3O3S/c1-13-9-10-14(27(2,25)26)12-15(13)20(24)23-11-5-8-18(23)19-21-16-6-3-4-7-17(16)22-19/h3-4,6-7,9-10,12,18H,5,8,11H2,1-2H3,(H,21,22)
InChIKeyPQXOJHKHKRTGQY-UHFFFAOYSA-N
XLogP3.25
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 43841790
methyl 5-[2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51270029
[4-(azepan-1-ylsulfonyl)phenyl]-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 55453578
4-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid
CID 25346217
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 51269954
propan-2-yl 5-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51927103
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone
CID 55634841
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(1-benzofuran-2-yl)methanone
CID 40921065
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 51331975
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-tert-butylphenyl)methanone
CID 25388696
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 25388577
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 51269941

Frequently Asked Questions

What is the IUPAC name of [2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone?
The IUPAC name of [2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone (CID 51270047) is [2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone.
What is the SMILES notation for [2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone?
The canonical SMILES for [2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone is Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCCC1c1nc2ccccc2[nH]1.
What is the InChIKey of [2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone?
The InChIKey is PQXOJHKHKRTGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-13-9-10-14(27(2,25)26)12-15(13)20(24)23-11-5-8-18(23)19-21-16-6-3-4-7-17(16)22-19/h3-4,6-7,9-10,12,18H,5,8,11H2,1-2H3,(H,21,22).
What are the key properties of [2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone?
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone has a molecular weight of 383.47 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone is sourced from PubChem (CID 51270047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).