(1-benzylsulfonylpyrrolidin-2-yl)-(3,4-dimethylphenyl)methanone

C20H23NO3S — CID 110601798

IUPAC(1-benzylsulfonylpyrrolidin-2-yl)-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)C2CCCN2S(=O)(=O)Cc2ccccc2)cc1C
InChIInChI=1S/C20H23NO3S/c1-15-10-11-18(13-16(15)2)20(22)19-9-6-12-21(19)25(23,24)14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,19H,6,9,12,14H2,1-2H3
InChIKeyNKDKLIXGSBPVGP-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.48
Rot. Bonds5

About (1-benzylsulfonylpyrrolidin-2-yl)-(3,4-dimethylphenyl)methanone

(1-benzylsulfonylpyrrolidin-2-yl)-(3,4-dimethylphenyl)methanone (PubChem CID 110601798) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is (1-benzylsulfonylpyrrolidin-2-yl)-(3,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name(1-benzylsulfonylpyrrolidin-2-yl)-(3,4-dimethylphenyl)methanone
PubChem CID110601798
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name(1-benzylsulfonylpyrrolidin-2-yl)-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)C2CCCN2S(=O)(=O)Cc2ccccc2)cc1C
InChIInChI=1S/C20H23NO3S/c1-15-10-11-18(13-16(15)2)20(22)19-9-6-12-21(19)25(23,24)14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,19H,6,9,12,14H2,1-2H3
InChIKeyNKDKLIXGSBPVGP-UHFFFAOYSA-N
XLogP3.48
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methoxy-3-methylphenyl)-[1-[(2-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]methanone
CID 110411025
(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
CID 10199278
[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-phenylmethanone
CID 110357734
(2S)-1-[(3-methylphenyl)methylsulfonyl]pyrrolidine-2-carboxamide
CID 110867520
[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]-(3,4-dimethylphenyl)methanone
CID 110601796
1-benzylsulfonyl-4-ethylpiperidine-2-carboxylic acid
CID 114427399
(2S)-1-benzylsulfonyl-N-(3-phenylpropyl)piperidine-2-carboxamide
CID 101173677
(3,4-dimethylphenyl)-[1-(3-methylsulfonylbenzoyl)pyrrolidin-2-yl]methanone
CID 110619542
(2S)-N-benzyl-1-(3,4-dimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 110286168
1-(1-benzylsulfonylazepan-2-yl)propan-2-one
CID 79541444
1-[(3-chlorophenyl)methylsulfonyl]piperidine-2-carboxylic acid
CID 122070195
5-(1-benzylsulfonylpyrrolidin-2-yl)-4-methyl-1H-pyrazole
CID 110257003

Frequently Asked Questions

What is the IUPAC name of (1-benzylsulfonylpyrrolidin-2-yl)-(3,4-dimethylphenyl)methanone?
The IUPAC name of (1-benzylsulfonylpyrrolidin-2-yl)-(3,4-dimethylphenyl)methanone (CID 110601798) is (1-benzylsulfonylpyrrolidin-2-yl)-(3,4-dimethylphenyl)methanone.
What is the SMILES notation for (1-benzylsulfonylpyrrolidin-2-yl)-(3,4-dimethylphenyl)methanone?
The canonical SMILES for (1-benzylsulfonylpyrrolidin-2-yl)-(3,4-dimethylphenyl)methanone is Cc1ccc(C(=O)C2CCCN2S(=O)(=O)Cc2ccccc2)cc1C.
What is the InChIKey of (1-benzylsulfonylpyrrolidin-2-yl)-(3,4-dimethylphenyl)methanone?
The InChIKey is NKDKLIXGSBPVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-15-10-11-18(13-16(15)2)20(22)19-9-6-12-21(19)25(23,24)14-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,19H,6,9,12,14H2,1-2H3.
What are the key properties of (1-benzylsulfonylpyrrolidin-2-yl)-(3,4-dimethylphenyl)methanone?
(1-benzylsulfonylpyrrolidin-2-yl)-(3,4-dimethylphenyl)methanone has a molecular weight of 357.48 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylsulfonylpyrrolidin-2-yl)-(3,4-dimethylphenyl)methanone is sourced from PubChem (CID 110601798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).