(4-bromophenyl)-[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanone

C20H20BrNO3S — CID 46928713

IUPAC(4-bromophenyl)-[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanone
SMILESC=C[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrNO3S/c1-3-15-12-22(26(24,25)18-10-4-14(2)5-11-18)13-19(15)20(23)16-6-8-17(21)9-7-16/h3-11,15,19H,1,12-13H2,2H3/t15-,19+/m0/s1
InChIKeyCZZTTWNGNJALOB-HNAYVOBHSA-N
MW434.36 g/mol
LogP4.06
Rot. Bonds5

About (4-bromophenyl)-[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanone

(4-bromophenyl)-[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanone (PubChem CID 46928713) has the molecular formula C20H20BrNO3S and a molecular weight of 434.36 g/mol. Its IUPAC name is (4-bromophenyl)-[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanone
PubChem CID46928713
Molecular FormulaC20H20BrNO3S
Molecular Weight434.36 g/mol
Exact Mass433.03
IUPAC Name(4-bromophenyl)-[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanone
SMILESC=C[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H20BrNO3S/c1-3-15-12-22(26(24,25)18-10-4-14(2)5-11-18)13-19(15)20(23)16-6-8-17(21)9-7-16/h3-11,15,19H,1,12-13H2,2H3/t15-,19+/m0/s1
InChIKeyCZZTTWNGNJALOB-HNAYVOBHSA-N
XLogP4.06
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 54.06
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

8a-(4-bromobenzyl)-2-(4-tert-butylphenylsulfonyl)-1,2,3,4,8,8a-hexahydroisoquinolin-6(7H)-one
CID 44442960
[(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
[(3R,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-methylphenyl)methanone
CID 139091582
1-(4-fluorophenyl)-2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]ethanone
CID 139792691
[4,4-Dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-fluorophenyl)methanone
CID 155664871
[4,4-Dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 155664874
1-[2-[[Benzenesulfonyl(sulfinato)amino]methyl]-3-fluoro-3-methylbutanoyl]-2-bromobenzene
CID 175394402
N-[2-(4-bromophenyl)-2-oxoethyl]-4-methylbenzenesulfonamide
CID 12179951
[2-[[(3R,4Z)-4-ethylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methyl]phenyl]-phenylmethanone
CID 24805978
[(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

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanone?
The IUPAC name of (4-bromophenyl)-[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanone (CID 46928713) is (4-bromophenyl)-[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanone is C=C[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)c1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)-[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanone?
The InChIKey is CZZTTWNGNJALOB-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H20BrNO3S/c1-3-15-12-22(26(24,25)18-10-4-14(2)5-11-18)13-19(15)20(23)16-6-8-17(21)9-7-16/h3-11,15,19H,1,12-13H2,2H3/t15-,19+/m0/s1.
What are the key properties of (4-bromophenyl)-[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanone?
(4-bromophenyl)-[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanone has a molecular weight of 434.36 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[(3S,4R)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanone is sourced from PubChem (CID 46928713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).