1-[2-[[(4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-phenylmethyl]phenyl]ethanone

C28H27NO3S — CID 134940256

IUPAC1-[2-[[(4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-phenylmethyl]phenyl]ethanone
SMILESC/C=C1\CN(S(=O)(=O)c2ccc(C)cc2)CC1=C(c1ccccc1)c1ccccc1C(C)=O
InChIInChI=1S/C28H27NO3S/c1-4-22-18-29(33(31,32)24-16-14-20(2)15-17-24)19-27(22)28(23-10-6-5-7-11-23)26-13-9-8-12-25(26)21(3)30/h4-17H,18-19H2,1-3H3/b22-4+,28-27?
InChIKeyGJGCIJGVIPVTRD-CXWYWGEWSA-N
MW457.60 g/mol
LogP5.65
Rot. Bonds5

About 1-[2-[[(4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-phenylmethyl]phenyl]ethanone

1-[2-[[(4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-phenylmethyl]phenyl]ethanone (PubChem CID 134940256) has the molecular formula C28H27NO3S and a molecular weight of 457.60 g/mol. Its IUPAC name is 1-[2-[[(4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-phenylmethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[[(4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-phenylmethyl]phenyl]ethanone
PubChem CID134940256
Molecular FormulaC28H27NO3S
Molecular Weight457.60 g/mol
Exact Mass457.17
IUPAC Name1-[2-[[(4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-phenylmethyl]phenyl]ethanone
SMILESC/C=C1\CN(S(=O)(=O)c2ccc(C)cc2)CC1=C(c1ccccc1)c1ccccc1C(C)=O
InChIInChI=1S/C28H27NO3S/c1-4-22-18-29(33(31,32)24-16-14-20(2)15-17-24)19-27(22)28(23-10-6-5-7-11-23)26-13-9-8-12-25(26)21(3)30/h4-17H,18-19H2,1-3H3/b22-4+,28-27?
InChIKeyGJGCIJGVIPVTRD-CXWYWGEWSA-N
XLogP5.65
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Bis[3-(1-pyrrolidinylsulfonyl)phenyl]methanone
CID 1205752
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CID 7528622
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
2,7-bis(pyrrolidin-1-ylsulfonyl)-9H-fluoren-9-one
CID 979406
3-(4-Methylbenzene-1-sulfonyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-1-one
CID 271389
3-benzyl-6-(4-methylpiperidin-1-yl)sulfonyl-3H-indene-1,2-dione
CID 154732725
1-[4-(3,4-Dihydro-1H-isoquinoline-2-sulfonyl)-phenyl]-ethanone
CID 863776
N,N-dibutyl-4-[(E)-3-(3-cyanophenyl)prop-2-enoyl]benzenesulfonamide
CID 155562013
(4-Fluorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438182
4-acetyl-N,N-diethylbenzenesulfonamide
CID 750432
3-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]benzonitrile
CID 25671840

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-phenylmethyl]phenyl]ethanone?
The IUPAC name of 1-[2-[[(4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-phenylmethyl]phenyl]ethanone (CID 134940256) is 1-[2-[[(4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-phenylmethyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[[(4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-phenylmethyl]phenyl]ethanone?
The canonical SMILES for 1-[2-[[(4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-phenylmethyl]phenyl]ethanone is C/C=C1\CN(S(=O)(=O)c2ccc(C)cc2)CC1=C(c1ccccc1)c1ccccc1C(C)=O.
What is the InChIKey of 1-[2-[[(4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-phenylmethyl]phenyl]ethanone?
The InChIKey is GJGCIJGVIPVTRD-CXWYWGEWSA-N. The full InChI is InChI=1S/C28H27NO3S/c1-4-22-18-29(33(31,32)24-16-14-20(2)15-17-24)19-27(22)28(23-10-6-5-7-11-23)26-13-9-8-12-25(26)21(3)30/h4-17H,18-19H2,1-3H3/b22-4+,28-27?.
What are the key properties of 1-[2-[[(4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-phenylmethyl]phenyl]ethanone?
1-[2-[[(4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-phenylmethyl]phenyl]ethanone has a molecular weight of 457.60 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-phenylmethyl]phenyl]ethanone is sourced from PubChem (CID 134940256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).