(3-benzylpyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone

C20H23NO3S — CID 136527673

IUPAC(3-benzylpyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
SMILESCS(=O)(=O)Cc1ccc(C(=O)N2CCC(Cc3ccccc3)C2)cc1
InChIInChI=1S/C20H23NO3S/c1-25(23,24)15-17-7-9-19(10-8-17)20(22)21-12-11-18(14-21)13-16-5-3-2-4-6-16/h2-10,18H,11-15H2,1H3
InChIKeyWTXZLOGZSKCQIC-UHFFFAOYSA-N
MW357.48 g/mol
LogP2.94
Rot. Bonds5

About (3-benzylpyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone

(3-benzylpyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone (PubChem CID 136527673) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is (3-benzylpyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name(3-benzylpyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
PubChem CID136527673
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name(3-benzylpyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
SMILESCS(=O)(=O)Cc1ccc(C(=O)N2CCC(Cc3ccccc3)C2)cc1
InChIInChI=1S/C20H23NO3S/c1-25(23,24)15-17-7-9-19(10-8-17)20(22)21-12-11-18(14-21)13-16-5-3-2-4-6-16/h2-10,18H,11-15H2,1H3
InChIKeyWTXZLOGZSKCQIC-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(methylsulfonylmethyl)phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 39580416
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
(3,4-dihydroxypyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 106671289
4-(4-benzylpiperidine-1-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 9414267
2-[[4-(4-benzylpiperidine-1-carbonyl)phenyl]methylsulfonyl]-N-phenylacetamide
CID 39080342
(4-benzylpiperazin-4-ium-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 8713455
4-[[1-(4-piperidin-1-ylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 166621031
(4-benzylpiperidin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 78791820
[1-[3-(methylsulfonylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone
CID 41309553
2-(3-benzylpyrrolidine-1-carbonyl)pyridine-4-carboxylic acid
CID 122055218
5-[(3R)-3-benzylpyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 124701503
(3S,4S)-4-methyl-1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952072

Frequently Asked Questions

What is the IUPAC name of (3-benzylpyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone?
The IUPAC name of (3-benzylpyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone (CID 136527673) is (3-benzylpyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for (3-benzylpyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for (3-benzylpyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone is CS(=O)(=O)Cc1ccc(C(=O)N2CCC(Cc3ccccc3)C2)cc1.
What is the InChIKey of (3-benzylpyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone?
The InChIKey is WTXZLOGZSKCQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-25(23,24)15-17-7-9-19(10-8-17)20(22)21-12-11-18(14-21)13-16-5-3-2-4-6-16/h2-10,18H,11-15H2,1H3.
What are the key properties of (3-benzylpyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone?
(3-benzylpyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone has a molecular weight of 357.48 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzylpyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 136527673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).