1-[(3S,4S)-4-(benzenesulfonyl)-1-butylpyrrolidin-3-yl]ethanone

C16H23NO3S — CID 135050136

IUPAC1-[(3S,4S)-4-(benzenesulfonyl)-1-butylpyrrolidin-3-yl]ethanone
SMILESCCCCN1C[C@@H](S(=O)(=O)c2ccccc2)[C@H](C(C)=O)C1
InChIInChI=1S/C16H23NO3S/c1-3-4-10-17-11-15(13(2)18)16(12-17)21(19,20)14-8-6-5-7-9-14/h5-9,15-16H,3-4,10-12H2,1-2H3/t15-,16+/m0/s1
InChIKeyYGCFPWNCMRIZJY-JKSUJKDBSA-N
MW309.43 g/mol
LogP2.15
Rot. Bonds6

About 1-[(3S,4S)-4-(benzenesulfonyl)-1-butylpyrrolidin-3-yl]ethanone

1-[(3S,4S)-4-(benzenesulfonyl)-1-butylpyrrolidin-3-yl]ethanone (PubChem CID 135050136) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 1-[(3S,4S)-4-(benzenesulfonyl)-1-butylpyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4S)-4-(benzenesulfonyl)-1-butylpyrrolidin-3-yl]ethanone
PubChem CID135050136
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name1-[(3S,4S)-4-(benzenesulfonyl)-1-butylpyrrolidin-3-yl]ethanone
SMILESCCCCN1C[C@@H](S(=O)(=O)c2ccccc2)[C@H](C(C)=O)C1
InChIInChI=1S/C16H23NO3S/c1-3-4-10-17-11-15(13(2)18)16(12-17)21(19,20)14-8-6-5-7-9-14/h5-9,15-16H,3-4,10-12H2,1-2H3/t15-,16+/m0/s1
InChIKeyYGCFPWNCMRIZJY-JKSUJKDBSA-N
XLogP2.15
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,4S)-4-(benzenesulfonyl)-1-butylpyrrolidin-3-yl]ethanone 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

Cyclohex-3-en-1-yl(3-(phenylsulfonyl)pyrrolidin-1-yl)methanone
CID 71805599
1-[4-[3-(4-Fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 134373674
[3-(4-Fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 134373677
1-[4-[3-(4-Fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 134373709
[3-(4-Fluorophenyl)sulfinylpyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 134373986
2-(2-fluoroethyl)-1-[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]pentan-1-one
CID 134374117
[3-(4-Fluorophenyl)sulfonylpyrrolidin-1-yl]-(thian-4-yl)methanone
CID 134374159
[(3S)-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methylsulfanylpiperidin-4-yl)methanone
CID 134374202
[3-(4-Fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methylsulfanylpiperidin-4-yl)methanone
CID 134374282
CID 134958319
CID 134958319
1-[(3S,4S)-4-(benzenesulfonyl)-1-benzylpyrrolidin-3-yl]ethanone
CID 135050189
1-[(3S,4S)-4-(benzenesulfonyl)-1-(3-hydroxypropyl)pyrrolidin-3-yl]ethanone
CID 135050190

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-(benzenesulfonyl)-1-butylpyrrolidin-3-yl]ethanone?
The IUPAC name of 1-[(3S,4S)-4-(benzenesulfonyl)-1-butylpyrrolidin-3-yl]ethanone (CID 135050136) is 1-[(3S,4S)-4-(benzenesulfonyl)-1-butylpyrrolidin-3-yl]ethanone.
What is the SMILES notation for 1-[(3S,4S)-4-(benzenesulfonyl)-1-butylpyrrolidin-3-yl]ethanone?
The canonical SMILES for 1-[(3S,4S)-4-(benzenesulfonyl)-1-butylpyrrolidin-3-yl]ethanone is CCCCN1C[C@@H](S(=O)(=O)c2ccccc2)[C@H](C(C)=O)C1.
What is the InChIKey of 1-[(3S,4S)-4-(benzenesulfonyl)-1-butylpyrrolidin-3-yl]ethanone?
The InChIKey is YGCFPWNCMRIZJY-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-3-4-10-17-11-15(13(2)18)16(12-17)21(19,20)14-8-6-5-7-9-14/h5-9,15-16H,3-4,10-12H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of 1-[(3S,4S)-4-(benzenesulfonyl)-1-butylpyrrolidin-3-yl]ethanone?
1-[(3S,4S)-4-(benzenesulfonyl)-1-butylpyrrolidin-3-yl]ethanone has a molecular weight of 309.43 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-(benzenesulfonyl)-1-butylpyrrolidin-3-yl]ethanone is sourced from PubChem (CID 135050136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).