1-[(3R,4S,5S)-1-(4-methylphenyl)sulfonyl-5-phenyl-4-[(E)-2-phenylethenyl]pyrrolidin-3-yl]ethanone

C27H27NO3S — CID 53497308

IUPAC1-[(3R,4S,5S)-1-(4-methylphenyl)sulfonyl-5-phenyl-4-[(E)-2-phenylethenyl]pyrrolidin-3-yl]ethanone
SMILESCC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C27H27NO3S/c1-20-13-16-24(17-14-20)32(30,31)28-19-26(21(2)29)25(18-15-22-9-5-3-6-10-22)27(28)23-11-7-4-8-12-23/h3-18,25-27H,19H2,1-2H3/b18-15+/t25-,26+,27+/m0/s1
InChIKeyWGSVQSLRXPQXHJ-WAVWASAASA-N
MW445.58 g/mol
LogP5.28
Rot. Bonds6

About 1-[(3R,4S,5S)-1-(4-methylphenyl)sulfonyl-5-phenyl-4-[(E)-2-phenylethenyl]pyrrolidin-3-yl]ethanone

1-[(3R,4S,5S)-1-(4-methylphenyl)sulfonyl-5-phenyl-4-[(E)-2-phenylethenyl]pyrrolidin-3-yl]ethanone (PubChem CID 53497308) has the molecular formula C27H27NO3S and a molecular weight of 445.58 g/mol. Its IUPAC name is 1-[(3R,4S,5S)-1-(4-methylphenyl)sulfonyl-5-phenyl-4-[(E)-2-phenylethenyl]pyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4S,5S)-1-(4-methylphenyl)sulfonyl-5-phenyl-4-[(E)-2-phenylethenyl]pyrrolidin-3-yl]ethanone
PubChem CID53497308
Molecular FormulaC27H27NO3S
Molecular Weight445.58 g/mol
Exact Mass445.17
IUPAC Name1-[(3R,4S,5S)-1-(4-methylphenyl)sulfonyl-5-phenyl-4-[(E)-2-phenylethenyl]pyrrolidin-3-yl]ethanone
SMILESCC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C27H27NO3S/c1-20-13-16-24(17-14-20)32(30,31)28-19-26(21(2)29)25(18-15-22-9-5-3-6-10-22)27(28)23-11-7-4-8-12-23/h3-18,25-27H,19H2,1-2H3/b18-15+/t25-,26+,27+/m0/s1
InChIKeyWGSVQSLRXPQXHJ-WAVWASAASA-N
XLogP5.28
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.58
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 6609985
1-[2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 11639263
(2S,4aR,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
CID 51359269
2,2-diphenyl-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
CID 4787027
1-[(3S)-2-cyclohexyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one
CID 24747349
1-[(3S)-2-cyclohexyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one
CID 24747367
1-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one
CID 24747397
1-(4-Methylphenyl)sulfonyl-2-phenylpiperidin-4-one
CID 44825800
1-[4-Methyl-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone
CID 53384230
1-[1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 51359256
1-[(3S,6S)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidin-3-yl]ethanone
CID 53384231
(3S,3aR,8aR)-1-(benzenesulfonyl)-3-phenyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one
CID 134154388

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S,5S)-1-(4-methylphenyl)sulfonyl-5-phenyl-4-[(E)-2-phenylethenyl]pyrrolidin-3-yl]ethanone?
The IUPAC name of 1-[(3R,4S,5S)-1-(4-methylphenyl)sulfonyl-5-phenyl-4-[(E)-2-phenylethenyl]pyrrolidin-3-yl]ethanone (CID 53497308) is 1-[(3R,4S,5S)-1-(4-methylphenyl)sulfonyl-5-phenyl-4-[(E)-2-phenylethenyl]pyrrolidin-3-yl]ethanone.
What is the SMILES notation for 1-[(3R,4S,5S)-1-(4-methylphenyl)sulfonyl-5-phenyl-4-[(E)-2-phenylethenyl]pyrrolidin-3-yl]ethanone?
The canonical SMILES for 1-[(3R,4S,5S)-1-(4-methylphenyl)sulfonyl-5-phenyl-4-[(E)-2-phenylethenyl]pyrrolidin-3-yl]ethanone is CC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccccc2)[C@H]1/C=C/c1ccccc1.
What is the InChIKey of 1-[(3R,4S,5S)-1-(4-methylphenyl)sulfonyl-5-phenyl-4-[(E)-2-phenylethenyl]pyrrolidin-3-yl]ethanone?
The InChIKey is WGSVQSLRXPQXHJ-WAVWASAASA-N. The full InChI is InChI=1S/C27H27NO3S/c1-20-13-16-24(17-14-20)32(30,31)28-19-26(21(2)29)25(18-15-22-9-5-3-6-10-22)27(28)23-11-7-4-8-12-23/h3-18,25-27H,19H2,1-2H3/b18-15+/t25-,26+,27+/m0/s1.
What are the key properties of 1-[(3R,4S,5S)-1-(4-methylphenyl)sulfonyl-5-phenyl-4-[(E)-2-phenylethenyl]pyrrolidin-3-yl]ethanone?
1-[(3R,4S,5S)-1-(4-methylphenyl)sulfonyl-5-phenyl-4-[(E)-2-phenylethenyl]pyrrolidin-3-yl]ethanone has a molecular weight of 445.58 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S,5S)-1-(4-methylphenyl)sulfonyl-5-phenyl-4-[(E)-2-phenylethenyl]pyrrolidin-3-yl]ethanone is sourced from PubChem (CID 53497308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).