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

C26H25NO3S — CID 134951918

IUPAC[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)pyrrolidin-3-yl]-phenylmethanone
SMILESC=C(c1ccccc1)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C26H25NO3S/c1-19-13-15-23(16-14-19)31(29,30)27-17-24(20(2)21-9-5-3-6-10-21)25(18-27)26(28)22-11-7-4-8-12-22/h3-16,24-25H,2,17-18H2,1H3/t24-,25+/m0/s1
InChIKeyWCYAVVORBISTCM-LOSJGSFVSA-N
MW431.56 g/mol
LogP4.83
Rot. Bonds6

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

[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)pyrrolidin-3-yl]-phenylmethanone (PubChem CID 134951918) has the molecular formula C26H25NO3S and a molecular weight of 431.56 g/mol. Its IUPAC name is [(3S,4R)-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)pyrrolidin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)pyrrolidin-3-yl]-phenylmethanone
PubChem CID134951918
Molecular FormulaC26H25NO3S
Molecular Weight431.56 g/mol
Exact Mass431.16
IUPAC Name[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)pyrrolidin-3-yl]-phenylmethanone
SMILESC=C(c1ccccc1)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C26H25NO3S/c1-19-13-15-23(16-14-19)31(29,30)27-17-24(20(2)21-9-5-3-6-10-21)25(18-27)26(28)22-11-7-4-8-12-22/h3-16,24-25H,2,17-18H2,1H3/t24-,25+/m0/s1
InChIKeyWCYAVVORBISTCM-LOSJGSFVSA-N
XLogP4.83
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
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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
3-benzyl-6-(4-methylpiperidin-1-yl)sulfonyl-3H-indene-1,2-dione
CID 154732725
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

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)pyrrolidin-3-yl]-phenylmethanone?
The IUPAC name of [(3S,4R)-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)pyrrolidin-3-yl]-phenylmethanone (CID 134951918) is [(3S,4R)-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)pyrrolidin-3-yl]-phenylmethanone.
What is the SMILES notation for [(3S,4R)-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)pyrrolidin-3-yl]-phenylmethanone?
The canonical SMILES for [(3S,4R)-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)pyrrolidin-3-yl]-phenylmethanone is C=C(c1ccccc1)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)c1ccccc1.
What is the InChIKey of [(3S,4R)-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)pyrrolidin-3-yl]-phenylmethanone?
The InChIKey is WCYAVVORBISTCM-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H25NO3S/c1-19-13-15-23(16-14-19)31(29,30)27-17-24(20(2)21-9-5-3-6-10-21)25(18-27)26(28)22-11-7-4-8-12-22/h3-16,24-25H,2,17-18H2,1H3/t24-,25+/m0/s1.
What are the key properties of [(3S,4R)-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)pyrrolidin-3-yl]-phenylmethanone?
[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)pyrrolidin-3-yl]-phenylmethanone has a molecular weight of 431.56 g/mol, XLogP of 4.83, 6 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-(1-phenylethenyl)pyrrolidin-3-yl]-phenylmethanone is sourced from PubChem (CID 134951918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).