[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone

C27H27NO3S — CID 46930114

IUPAC[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2C[C@H](/C=C/Cc3ccccc3)[C@H](C(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C27H27NO3S/c1-21-15-17-25(18-16-21)32(30,31)28-19-24(14-8-11-22-9-4-2-5-10-22)26(20-28)27(29)23-12-6-3-7-13-23/h2-10,12-18,24,26H,11,19-20H2,1H3/b14-8+/t24-,26+/m0/s1
InChIKeySISBRWJFEAIWMB-HNSNRUDVSA-N
MW445.58 g/mol
LogP4.91
Rot. Bonds7

About [(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone

[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone (PubChem CID 46930114) has the molecular formula C27H27NO3S and a molecular weight of 445.58 g/mol. Its IUPAC name is [(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
PubChem CID46930114
Molecular FormulaC27H27NO3S
Molecular Weight445.58 g/mol
Exact Mass445.17
IUPAC Name[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2C[C@H](/C=C/Cc3ccccc3)[C@H](C(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C27H27NO3S/c1-21-15-17-25(18-16-21)32(30,31)28-19-24(14-8-11-22-9-4-2-5-10-22)26(20-28)27(29)23-12-6-3-7-13-23/h2-10,12-18,24,26H,11,19-20H2,1H3/b14-8+/t24-,26+/m0/s1
InChIKeySISBRWJFEAIWMB-HNSNRUDVSA-N
XLogP4.91
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone 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

2-[(3R,4R,4aS,8aR)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]-1-phenylethanone
CID 42627927
2-[(1S,2R,6R,7S,8R)-6-methyl-4-(4-methylphenyl)sulfonyl-4-azatricyclo[6.2.1.02,7]undecan-5-yl]-1-phenylethanone
CID 42627953
2-(3-benzoylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 145978605
4-[2-[(3-Oxo-3-phenylpropyl)amino]ethyl]benzenesulfonamide
CID 163360684
1-(4-(Pyrrolidin-1-ylsulfonyl)phenyl)ethanone
CID 787672
4-[4-[Benzyl(2-methylpropyl)sulfamoyl]phenyl]benzamide
CID 76282978
1-(4Fluorophenylsulphonyl)-4-(4-fluorobenzoyl)piperidine
CID 1085098
(4-Fluorophenyl)[1-(phenylsulfonyl)-4-piperidinyl]methanone
CID 1438176
(4-Fluorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438182
1-Propanone, 2-methyl-1-(4-(phenylsulfonyl)phenyl)-3-(1-piperidinyl)-, hydrochloride
CID 3053178
3-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]benzonitrile
CID 25671840
3-benzyl-6-(4-methylpiperidin-1-yl)sulfonyl-3H-indene-1,2-dione
CID 154732725

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone?
The IUPAC name of [(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone (CID 46930114) is [(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone.
What is the SMILES notation for [(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone?
The canonical SMILES for [(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone is Cc1ccc(S(=O)(=O)N2C[C@H](/C=C/Cc3ccccc3)[C@H](C(=O)c3ccccc3)C2)cc1.
What is the InChIKey of [(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone?
The InChIKey is SISBRWJFEAIWMB-HNSNRUDVSA-N. The full InChI is InChI=1S/C27H27NO3S/c1-21-15-17-25(18-16-21)32(30,31)28-19-24(14-8-11-22-9-4-2-5-10-22)26(20-28)27(29)23-12-6-3-7-13-23/h2-10,12-18,24,26H,11,19-20H2,1H3/b14-8+/t24-,26+/m0/s1.
What are the key properties of [(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone?
[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone has a molecular weight of 445.58 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone is sourced from PubChem (CID 46930114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).