1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-benzylsulfanylethanone

C19H21NO3S2 — CID 71805586

IUPAC1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-benzylsulfanylethanone
SMILESO=C(CSCc1ccccc1)N1CCC(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C19H21NO3S2/c21-19(15-24-14-16-7-3-1-4-8-16)20-12-11-18(13-20)25(22,23)17-9-5-2-6-10-17/h1-10,18H,11-15H2
InChIKeyDWHICFCTXVSSMG-UHFFFAOYSA-N
MW375.52 g/mol
LogP2.99
Rot. Bonds6

About 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-benzylsulfanylethanone

1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-benzylsulfanylethanone (PubChem CID 71805586) has the molecular formula C19H21NO3S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-benzylsulfanylethanone.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-benzylsulfanylethanone
PubChem CID71805586
Molecular FormulaC19H21NO3S2
Molecular Weight375.52 g/mol
Exact Mass375.10
IUPAC Name1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-benzylsulfanylethanone
SMILESO=C(CSCc1ccccc1)N1CCC(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C19H21NO3S2/c21-19(15-24-14-16-7-3-1-4-8-16)20-12-11-18(13-20)25(22,23)17-9-5-2-6-10-17/h1-10,18H,11-15H2
InChIKeyDWHICFCTXVSSMG-UHFFFAOYSA-N
XLogP2.99
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-benzylsulfanylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 71805583
2-benzylsulfanyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62356079
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 90584859
(3R)-3-(benzenesulfonyl)-N-ethylpyrrolidine-1-carboxamide
CID 97414974
2-benzylsulfanyl-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 124892125
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(4-fluoro-3-methylphenyl)propan-1-one
CID 90586674
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(3-chloro-4-fluorophenyl)propan-1-one
CID 90586669
2-benzylsulfanyl-1-(3-phenylazepan-1-yl)ethanone
CID 90608480
2-benzylsulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 4114779
1-[(3R)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-5-phenylpentane-1,5-dione
CID 97417180
3-(benzenesulfonyl)piperidine-1-carboxylic acid
CID 91356890
1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 90587776

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-benzylsulfanylethanone?
The IUPAC name of 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-benzylsulfanylethanone (CID 71805586) is 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-benzylsulfanylethanone.
What is the SMILES notation for 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-benzylsulfanylethanone?
The canonical SMILES for 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-benzylsulfanylethanone is O=C(CSCc1ccccc1)N1CCC(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-benzylsulfanylethanone?
The InChIKey is DWHICFCTXVSSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S2/c21-19(15-24-14-16-7-3-1-4-8-16)20-12-11-18(13-20)25(22,23)17-9-5-2-6-10-17/h1-10,18H,11-15H2.
What are the key properties of 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-benzylsulfanylethanone?
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-benzylsulfanylethanone has a molecular weight of 375.52 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-benzylsulfanylethanone is sourced from PubChem (CID 71805586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).