1-[(3S,4S)-4-(benzenesulfonyl)-1-(2-methylpropyl)pyrrolidin-3-yl]ethanone

C16H23NO3S — CID 135050365

IUPAC1-[(3S,4S)-4-(benzenesulfonyl)-1-(2-methylpropyl)pyrrolidin-3-yl]ethanone
SMILESCC(=O)[C@@H]1CN(CC(C)C)C[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H23NO3S/c1-12(2)9-17-10-15(13(3)18)16(11-17)21(19,20)14-7-5-4-6-8-14/h4-8,12,15-16H,9-11H2,1-3H3/t15-,16+/m0/s1
InChIKeySOWUCAPDJFGFHJ-JKSUJKDBSA-N
MW309.43 g/mol
LogP2.01
Rot. Bonds5

About 1-[(3S,4S)-4-(benzenesulfonyl)-1-(2-methylpropyl)pyrrolidin-3-yl]ethanone

1-[(3S,4S)-4-(benzenesulfonyl)-1-(2-methylpropyl)pyrrolidin-3-yl]ethanone (PubChem CID 135050365) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 1-[(3S,4S)-4-(benzenesulfonyl)-1-(2-methylpropyl)pyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4S)-4-(benzenesulfonyl)-1-(2-methylpropyl)pyrrolidin-3-yl]ethanone
PubChem CID135050365
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name1-[(3S,4S)-4-(benzenesulfonyl)-1-(2-methylpropyl)pyrrolidin-3-yl]ethanone
SMILESCC(=O)[C@@H]1CN(CC(C)C)C[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H23NO3S/c1-12(2)9-17-10-15(13(3)18)16(11-17)21(19,20)14-7-5-4-6-8-14/h4-8,12,15-16H,9-11H2,1-3H3/t15-,16+/m0/s1
InChIKeySOWUCAPDJFGFHJ-JKSUJKDBSA-N
XLogP2.01
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-butylpyrrolidin-3-yl]ethanone
CID 135050136
1-[(3S,4S)-4-(benzenesulfonyl)-1-benzylpyrrolidin-3-yl]ethanone
CID 135050189

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-(benzenesulfonyl)-1-(2-methylpropyl)pyrrolidin-3-yl]ethanone?
The IUPAC name of 1-[(3S,4S)-4-(benzenesulfonyl)-1-(2-methylpropyl)pyrrolidin-3-yl]ethanone (CID 135050365) is 1-[(3S,4S)-4-(benzenesulfonyl)-1-(2-methylpropyl)pyrrolidin-3-yl]ethanone.
What is the SMILES notation for 1-[(3S,4S)-4-(benzenesulfonyl)-1-(2-methylpropyl)pyrrolidin-3-yl]ethanone?
The canonical SMILES for 1-[(3S,4S)-4-(benzenesulfonyl)-1-(2-methylpropyl)pyrrolidin-3-yl]ethanone is CC(=O)[C@@H]1CN(CC(C)C)C[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[(3S,4S)-4-(benzenesulfonyl)-1-(2-methylpropyl)pyrrolidin-3-yl]ethanone?
The InChIKey is SOWUCAPDJFGFHJ-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-12(2)9-17-10-15(13(3)18)16(11-17)21(19,20)14-7-5-4-6-8-14/h4-8,12,15-16H,9-11H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of 1-[(3S,4S)-4-(benzenesulfonyl)-1-(2-methylpropyl)pyrrolidin-3-yl]ethanone?
1-[(3S,4S)-4-(benzenesulfonyl)-1-(2-methylpropyl)pyrrolidin-3-yl]ethanone has a molecular weight of 309.43 g/mol, XLogP of 2.01, 5 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-(2-methylpropyl)pyrrolidin-3-yl]ethanone is sourced from PubChem (CID 135050365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).