(2-bromophenyl)-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-3-yl]methanone

C21H22BrNO3S — CID 134951915

IUPAC(2-bromophenyl)-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-3-yl]methanone
SMILESC=C(C)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)c1ccccc1Br
InChIInChI=1S/C21H22BrNO3S/c1-14(2)18-12-23(27(25,26)16-10-8-15(3)9-11-16)13-19(18)21(24)17-6-4-5-7-20(17)22/h4-11,18-19H,1,12-13H2,2-3H3/t18-,19+/m0/s1
InChIKeyBKCUOWCMDATKIS-RBUKOAKNSA-N
MW448.38 g/mol
LogP4.45
Rot. Bonds5

About (2-bromophenyl)-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-3-yl]methanone

(2-bromophenyl)-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-3-yl]methanone (PubChem CID 134951915) has the molecular formula C21H22BrNO3S and a molecular weight of 448.38 g/mol. Its IUPAC name is (2-bromophenyl)-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-3-yl]methanone
PubChem CID134951915
Molecular FormulaC21H22BrNO3S
Molecular Weight448.38 g/mol
Exact Mass447.05
IUPAC Name(2-bromophenyl)-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-3-yl]methanone
SMILESC=C(C)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)c1ccccc1Br
InChIInChI=1S/C21H22BrNO3S/c1-14(2)18-12-23(27(25,26)16-10-8-15(3)9-11-16)13-19(18)21(24)17-6-4-5-7-20(17)22/h4-11,18-19H,1,12-13H2,2-3H3/t18-,19+/m0/s1
InChIKeyBKCUOWCMDATKIS-RBUKOAKNSA-N
XLogP4.45
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.38
LogP ≤ 54.45
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

[(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
[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

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-3-yl]methanone?
The IUPAC name of (2-bromophenyl)-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-3-yl]methanone (CID 134951915) is (2-bromophenyl)-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-3-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-3-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-3-yl]methanone is C=C(C)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)c1ccccc1Br.
What is the InChIKey of (2-bromophenyl)-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-3-yl]methanone?
The InChIKey is BKCUOWCMDATKIS-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H22BrNO3S/c1-14(2)18-12-23(27(25,26)16-10-8-15(3)9-11-16)13-19(18)21(24)17-6-4-5-7-20(17)22/h4-11,18-19H,1,12-13H2,2-3H3/t18-,19+/m0/s1.
What are the key properties of (2-bromophenyl)-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-3-yl]methanone?
(2-bromophenyl)-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-3-yl]methanone has a molecular weight of 448.38 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidin-3-yl]methanone is sourced from PubChem (CID 134951915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).