[2-(4-methylphenyl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone

C20H23NO3S — CID 75870311

IUPAC[2-(4-methylphenyl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone
SMILESCc1ccc(C2CCCN2C(=O)c2cccc(CS(C)(=O)=O)c2)cc1
InChIInChI=1S/C20H23NO3S/c1-15-8-10-17(11-9-15)19-7-4-12-21(19)20(22)18-6-3-5-16(13-18)14-25(2,23)24/h3,5-6,8-11,13,19H,4,7,12,14H2,1-2H3
InChIKeyWUMAHWSNYSEHEB-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.52
Rot. Bonds4

About [2-(4-methylphenyl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone

[2-(4-methylphenyl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone (PubChem CID 75870311) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is [2-(4-methylphenyl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-(4-methylphenyl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone
PubChem CID75870311
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name[2-(4-methylphenyl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone
SMILESCc1ccc(C2CCCN2C(=O)c2cccc(CS(C)(=O)=O)c2)cc1
InChIInChI=1S/C20H23NO3S/c1-15-8-10-17(11-9-15)19-7-4-12-21(19)20(22)18-6-3-5-16(13-18)14-25(2,23)24/h3,5-6,8-11,13,19H,4,7,12,14H2,1-2H3
InChIKeyWUMAHWSNYSEHEB-UHFFFAOYSA-N
XLogP3.52
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone
CID 37042092
N-methyl-1-[3-(methylsulfonylmethyl)benzoyl]piperidine-2-carboxamide
CID 51078226
[3-(methoxymethyl)phenyl]-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 86920457
[6-[2-(4-methylphenyl)pyrrolidine-1-carbonyl]-2-pyridinyl]-[2-(4-methylphenyl)pyrrolidin-1-yl]methanone
CID 43070750
[3-(methylsulfonylmethyl)phenyl]-[(4S)-4-propan-2-ylazepan-1-yl]methanone
CID 95627905
[3-(methylamino)piperidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone
CID 119488374
[2-(4-methylphenyl)pyrrolidin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 55551826
(3-fluorophenyl)-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 50747006
[3-(methylamino)piperidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone;hydrochloride
CID 119488373
[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 26663793
N-[2-methyl-5-[2-(4-methylphenyl)pyrrolidine-1-carbonyl]phenyl]furan-2-carboxamide
CID 55550875
2-methoxy-N,N-dimethyl-5-[2-(4-methylphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 55551505

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone?
The IUPAC name of [2-(4-methylphenyl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone (CID 75870311) is [2-(4-methylphenyl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for [2-(4-methylphenyl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for [2-(4-methylphenyl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone is Cc1ccc(C2CCCN2C(=O)c2cccc(CS(C)(=O)=O)c2)cc1.
What is the InChIKey of [2-(4-methylphenyl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone?
The InChIKey is WUMAHWSNYSEHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-15-8-10-17(11-9-15)19-7-4-12-21(19)20(22)18-6-3-5-16(13-18)14-25(2,23)24/h3,5-6,8-11,13,19H,4,7,12,14H2,1-2H3.
What are the key properties of [2-(4-methylphenyl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone?
[2-(4-methylphenyl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone has a molecular weight of 357.48 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 75870311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).