(2E)-2-(4-bromophenyl)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1-phenylethanone

C26H24BrNO3S — CID 166447905

IUPAC(2E)-2-(4-bromophenyl)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1-phenylethanone
SMILESCc1ccc(S(=O)(=O)N2C/C(=C(/C(=O)c3ccccc3)c3ccc(Br)cc3)[C@H](C)C2)cc1
InChIInChI=1S/C26H24BrNO3S/c1-18-8-14-23(15-9-18)32(30,31)28-16-19(2)24(17-28)25(20-10-12-22(27)13-11-20)26(29)21-6-4-3-5-7-21/h3-15,19H,16-17H2,1-2H3/b25-24-/t19-/m1/s1
InChIKeyFFXCRLISQADNEB-KRXRYSOXSA-N
MW510.45 g/mol
LogP5.73
Rot. Bonds5

About (2E)-2-(4-bromophenyl)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1-phenylethanone

(2E)-2-(4-bromophenyl)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1-phenylethanone (PubChem CID 166447905) has the molecular formula C26H24BrNO3S and a molecular weight of 510.45 g/mol. Its IUPAC name is (2E)-2-(4-bromophenyl)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1-phenylethanone.

Molecular Properties

Compound Name(2E)-2-(4-bromophenyl)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1-phenylethanone
PubChem CID166447905
Molecular FormulaC26H24BrNO3S
Molecular Weight510.45 g/mol
Exact Mass509.07
IUPAC Name(2E)-2-(4-bromophenyl)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1-phenylethanone
SMILESCc1ccc(S(=O)(=O)N2C/C(=C(/C(=O)c3ccccc3)c3ccc(Br)cc3)[C@H](C)C2)cc1
InChIInChI=1S/C26H24BrNO3S/c1-18-8-14-23(15-9-18)32(30,31)28-16-19(2)24(17-28)25(20-10-12-22(27)13-11-20)26(29)21-6-4-3-5-7-21/h3-15,19H,16-17H2,1-2H3/b25-24-/t19-/m1/s1
InChIKeyFFXCRLISQADNEB-KRXRYSOXSA-N
XLogP5.73
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.45
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
CID 46930113
[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
CID 46930114
2-(4-Methylphenyl)sulfonyl-4,6-diphenyl-1,3-dihydrocyclopenta[c]pyrrol-5-one
CID 166447950
N,N-dibenzyl-4-(2-bromoacetyl)benzenesulfonamide
CID 10551830
[2-[[(3R,4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]phenyl]-phenylmethanone
CID 24805978
(4-bromophenyl)-[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanone
CID 46928713
[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-phenylmethanone
CID 46930015
[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-phenylphenyl)methanone
CID 46930110
N-[(Z)-2-bromo-3-oxo-3-phenylprop-1-enyl]-N-butyl-4-methylbenzenesulfonamide
CID 53344421
1-[(3R,6S)-6-benzyl-4-(4-bromobenzoyl)-1-(4-methylphenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridin-3-yl]propan-2-one
CID 71659572
1-[2-[[(3R,4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]phenyl]ethanone
CID 101837157
[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-3-yl]-phenylmethanone
CID 101904528

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(4-bromophenyl)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1-phenylethanone?
The IUPAC name of (2E)-2-(4-bromophenyl)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1-phenylethanone (CID 166447905) is (2E)-2-(4-bromophenyl)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1-phenylethanone.
What is the SMILES notation for (2E)-2-(4-bromophenyl)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1-phenylethanone?
The canonical SMILES for (2E)-2-(4-bromophenyl)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1-phenylethanone is Cc1ccc(S(=O)(=O)N2C/C(=C(/C(=O)c3ccccc3)c3ccc(Br)cc3)[C@H](C)C2)cc1.
What is the InChIKey of (2E)-2-(4-bromophenyl)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1-phenylethanone?
The InChIKey is FFXCRLISQADNEB-KRXRYSOXSA-N. The full InChI is InChI=1S/C26H24BrNO3S/c1-18-8-14-23(15-9-18)32(30,31)28-16-19(2)24(17-28)25(20-10-12-22(27)13-11-20)26(29)21-6-4-3-5-7-21/h3-15,19H,16-17H2,1-2H3/b25-24-/t19-/m1/s1.
What are the key properties of (2E)-2-(4-bromophenyl)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1-phenylethanone?
(2E)-2-(4-bromophenyl)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1-phenylethanone has a molecular weight of 510.45 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(4-bromophenyl)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1-phenylethanone is sourced from PubChem (CID 166447905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).