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

C19H21NO3S — CID 135050189

IUPAC1-[(3S,4S)-4-(benzenesulfonyl)-1-benzylpyrrolidin-3-yl]ethanone
SMILESCC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H21NO3S/c1-15(21)18-13-20(12-16-8-4-2-5-9-16)14-19(18)24(22,23)17-10-6-3-7-11-17/h2-11,18-19H,12-14H2,1H3/t18-,19+/m0/s1
InChIKeyWIIMQFGYPOIXMJ-RBUKOAKNSA-N
MW343.45 g/mol
LogP2.55
Rot. Bonds5

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

1-[(3S,4S)-4-(benzenesulfonyl)-1-benzylpyrrolidin-3-yl]ethanone (PubChem CID 135050189) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-[(3S,4S)-4-(benzenesulfonyl)-1-benzylpyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4S)-4-(benzenesulfonyl)-1-benzylpyrrolidin-3-yl]ethanone
PubChem CID135050189
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name1-[(3S,4S)-4-(benzenesulfonyl)-1-benzylpyrrolidin-3-yl]ethanone
SMILESCC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H21NO3S/c1-15(21)18-13-20(12-16-8-4-2-5-9-16)14-19(18)24(22,23)17-10-6-3-7-11-17/h2-11,18-19H,12-14H2,1H3/t18-,19+/m0/s1
InChIKeyWIIMQFGYPOIXMJ-RBUKOAKNSA-N
XLogP2.55
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,4S)-4-(benzenesulfonyl)-1-benzylpyrrolidin-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

(3R,4R)-1-benzyl-4-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 92574921
1-[2-(benzenesulfonyl)cyclopropyl]ethanone
CID 24975351
(3S,4S)-4-(benzenesulfonyl)-1-benzyl-N-(oxan-3-ylmethyl)pyrrolidine-3-carboxamide
CID 110224109
[(3S,4S)-4-(benzenesulfonyl)-1-butylpyrrolidin-3-yl]-phenylmethanone
CID 135050191
[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-phenylmethanone
CID 69456850
N-(1-benzylazetidin-3-yl)-N-methylacetamide
CID 141369183
[(3S,5S)-5-benzoyl-1-benzyl-4-phenylpiperidin-3-yl]-phenylmethanone
CID 40951113
(3R,4R)-4-amino-1-benzylpyrrolidine-3-carboxylic acid;hydrochloride
CID 67778714
(3R,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylic acid
CID 70556270
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
methyl (3S,4S)-4-(benzenesulfonyl)-1-(cyclopropanecarbonyl)pyrrolidine-3-carboxylate
CID 92610589
(3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride
CID 67998457

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-(benzenesulfonyl)-1-benzylpyrrolidin-3-yl]ethanone?
The IUPAC name of 1-[(3S,4S)-4-(benzenesulfonyl)-1-benzylpyrrolidin-3-yl]ethanone (CID 135050189) is 1-[(3S,4S)-4-(benzenesulfonyl)-1-benzylpyrrolidin-3-yl]ethanone.
What is the SMILES notation for 1-[(3S,4S)-4-(benzenesulfonyl)-1-benzylpyrrolidin-3-yl]ethanone?
The canonical SMILES for 1-[(3S,4S)-4-(benzenesulfonyl)-1-benzylpyrrolidin-3-yl]ethanone is CC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[(3S,4S)-4-(benzenesulfonyl)-1-benzylpyrrolidin-3-yl]ethanone?
The InChIKey is WIIMQFGYPOIXMJ-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-15(21)18-13-20(12-16-8-4-2-5-9-16)14-19(18)24(22,23)17-10-6-3-7-11-17/h2-11,18-19H,12-14H2,1H3/t18-,19+/m0/s1.
What are the key properties of 1-[(3S,4S)-4-(benzenesulfonyl)-1-benzylpyrrolidin-3-yl]ethanone?
1-[(3S,4S)-4-(benzenesulfonyl)-1-benzylpyrrolidin-3-yl]ethanone has a molecular weight of 343.45 g/mol, XLogP of 2.55, 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-benzylpyrrolidin-3-yl]ethanone is sourced from PubChem (CID 135050189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).