[2-[[(3R,4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]phenyl]-phenylmethanone

C27H27NO3S — CID 24805978

IUPAC[2-[[(3R,4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]phenyl]-phenylmethanone
SMILESC/C=C1\CN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1Cc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C27H27NO3S/c1-3-21-18-28(32(30,31)25-15-13-20(2)14-16-25)19-24(21)17-23-11-7-8-12-26(23)27(29)22-9-5-4-6-10-22/h3-16,24H,17-19H2,1-2H3/b21-3+/t24-/m0/s1
InChIKeyUUJVCMHKTNTICW-CMJIQXNVSA-N
MW445.58 g/mol
LogP5.04
Rot. Bonds6

About [2-[[(3R,4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]phenyl]-phenylmethanone

[2-[[(3R,4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]phenyl]-phenylmethanone (PubChem CID 24805978) has the molecular formula C27H27NO3S and a molecular weight of 445.58 g/mol. Its IUPAC name is [2-[[(3R,4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[[(3R,4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]phenyl]-phenylmethanone
PubChem CID24805978
Molecular FormulaC27H27NO3S
Molecular Weight445.58 g/mol
Exact Mass445.17
IUPAC Name[2-[[(3R,4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]phenyl]-phenylmethanone
SMILESC/C=C1\CN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1Cc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C27H27NO3S/c1-3-21-18-28(32(30,31)25-15-13-20(2)14-16-25)19-24(21)17-23-11-7-8-12-26(23)27(29)22-9-5-4-6-10-22/h3-16,24H,17-19H2,1-2H3/b21-3+/t24-/m0/s1
InChIKeyUUJVCMHKTNTICW-CMJIQXNVSA-N
XLogP5.04
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 ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
1-(4-(Pyrrolidin-1-ylsulfonyl)phenyl)ethanone
CID 787672
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1-[4-(3,4-Dihydro-1H-isoquinoline-2-sulfonyl)-phenyl]-ethanone
CID 863776
(4-Fluorophenyl)[1-(phenylsulfonyl)-4-piperidinyl]methanone
CID 1438176
(4-Fluorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438182
3-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]benzonitrile
CID 25671840
4,9-Dibutyl-2-(4-methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione
CID 162656330
2-(4-Methylphenyl)sulfonyl-1,3-dihydrobenzo[f]isoindole-5,8-dione
CID 162658519
[4-[4-[(3-Fluoro-2-methylphenyl)methyl]piperazin-1-yl]sulfonylphenyl]-phenylmethanone
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Frequently Asked Questions

What is the IUPAC name of [2-[[(3R,4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]phenyl]-phenylmethanone?
The IUPAC name of [2-[[(3R,4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]phenyl]-phenylmethanone (CID 24805978) is [2-[[(3R,4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]phenyl]-phenylmethanone.
What is the SMILES notation for [2-[[(3R,4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]phenyl]-phenylmethanone?
The canonical SMILES for [2-[[(3R,4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]phenyl]-phenylmethanone is C/C=C1\CN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1Cc1ccccc1C(=O)c1ccccc1.
What is the InChIKey of [2-[[(3R,4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]phenyl]-phenylmethanone?
The InChIKey is UUJVCMHKTNTICW-CMJIQXNVSA-N. The full InChI is InChI=1S/C27H27NO3S/c1-3-21-18-28(32(30,31)25-15-13-20(2)14-16-25)19-24(21)17-23-11-7-8-12-26(23)27(29)22-9-5-4-6-10-22/h3-16,24H,17-19H2,1-2H3/b21-3+/t24-/m0/s1.
What are the key properties of [2-[[(3R,4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]phenyl]-phenylmethanone?
[2-[[(3R,4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]phenyl]-phenylmethanone has a molecular weight of 445.58 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R,4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]phenyl]-phenylmethanone is sourced from PubChem (CID 24805978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).