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

C15H21NO4S — CID 135050190

IUPAC1-[(3S,4S)-4-(benzenesulfonyl)-1-(3-hydroxypropyl)pyrrolidin-3-yl]ethanone
SMILESCC(=O)[C@@H]1CN(CCCO)C[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H21NO4S/c1-12(18)14-10-16(8-5-9-17)11-15(14)21(19,20)13-6-3-2-4-7-13/h2-4,6-7,14-15,17H,5,8-11H2,1H3/t14-,15+/m0/s1
InChIKeyIOYJIDPNNBDYQL-LSDHHAIUSA-N
MW311.40 g/mol
LogP0.73
Rot. Bonds6

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

1-[(3S,4S)-4-(benzenesulfonyl)-1-(3-hydroxypropyl)pyrrolidin-3-yl]ethanone (PubChem CID 135050190) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 1-[(3S,4S)-4-(benzenesulfonyl)-1-(3-hydroxypropyl)pyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4S)-4-(benzenesulfonyl)-1-(3-hydroxypropyl)pyrrolidin-3-yl]ethanone
PubChem CID135050190
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name1-[(3S,4S)-4-(benzenesulfonyl)-1-(3-hydroxypropyl)pyrrolidin-3-yl]ethanone
SMILESCC(=O)[C@@H]1CN(CCCO)C[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H21NO4S/c1-12(18)14-10-16(8-5-9-17)11-15(14)21(19,20)13-6-3-2-4-7-13/h2-4,6-7,14-15,17H,5,8-11H2,1H3/t14-,15+/m0/s1
InChIKeyIOYJIDPNNBDYQL-LSDHHAIUSA-N
XLogP0.73
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3S,4S)-4-(benzenesulfonyl)-1-(3-hydroxypropyl)pyrrolidin-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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-(benzenesulfonyl)-1-(3-hydroxypropyl)pyrrolidin-3-yl]ethanone?
The IUPAC name of 1-[(3S,4S)-4-(benzenesulfonyl)-1-(3-hydroxypropyl)pyrrolidin-3-yl]ethanone (CID 135050190) is 1-[(3S,4S)-4-(benzenesulfonyl)-1-(3-hydroxypropyl)pyrrolidin-3-yl]ethanone.
What is the SMILES notation for 1-[(3S,4S)-4-(benzenesulfonyl)-1-(3-hydroxypropyl)pyrrolidin-3-yl]ethanone?
The canonical SMILES for 1-[(3S,4S)-4-(benzenesulfonyl)-1-(3-hydroxypropyl)pyrrolidin-3-yl]ethanone is CC(=O)[C@@H]1CN(CCCO)C[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[(3S,4S)-4-(benzenesulfonyl)-1-(3-hydroxypropyl)pyrrolidin-3-yl]ethanone?
The InChIKey is IOYJIDPNNBDYQL-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-12(18)14-10-16(8-5-9-17)11-15(14)21(19,20)13-6-3-2-4-7-13/h2-4,6-7,14-15,17H,5,8-11H2,1H3/t14-,15+/m0/s1.
What are the key properties of 1-[(3S,4S)-4-(benzenesulfonyl)-1-(3-hydroxypropyl)pyrrolidin-3-yl]ethanone?
1-[(3S,4S)-4-(benzenesulfonyl)-1-(3-hydroxypropyl)pyrrolidin-3-yl]ethanone has a molecular weight of 311.40 g/mol, XLogP of 0.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-(benzenesulfonyl)-1-(3-hydroxypropyl)pyrrolidin-3-yl]ethanone is sourced from PubChem (CID 135050190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).