N-[(E)-4-bromobut-2-enyl]-4-methyl-N-(3-oxo-3-phenylpropyl)benzenesulfonamide

C20H22BrNO3S — CID 71527527

IUPACN-[(E)-4-bromobut-2-enyl]-4-methyl-N-(3-oxo-3-phenylpropyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C/C=C/CBr)CCC(=O)c2ccccc2)cc1
InChIInChI=1S/C20H22BrNO3S/c1-17-9-11-19(12-10-17)26(24,25)22(15-6-5-14-21)16-13-20(23)18-7-3-2-4-8-18/h2-12H,13-16H2,1H3/b6-5+
InChIKeyXHADQQMEMRTZMS-AATRIKPKSA-N
MW436.37 g/mol
LogP4.21
Rot. Bonds9

About N-[(E)-4-bromobut-2-enyl]-4-methyl-N-(3-oxo-3-phenylpropyl)benzenesulfonamide

N-[(E)-4-bromobut-2-enyl]-4-methyl-N-(3-oxo-3-phenylpropyl)benzenesulfonamide (PubChem CID 71527527) has the molecular formula C20H22BrNO3S and a molecular weight of 436.37 g/mol. Its IUPAC name is N-[(E)-4-bromobut-2-enyl]-4-methyl-N-(3-oxo-3-phenylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-4-bromobut-2-enyl]-4-methyl-N-(3-oxo-3-phenylpropyl)benzenesulfonamide
PubChem CID71527527
Molecular FormulaC20H22BrNO3S
Molecular Weight436.37 g/mol
Exact Mass435.05
IUPAC NameN-[(E)-4-bromobut-2-enyl]-4-methyl-N-(3-oxo-3-phenylpropyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C/C=C/CBr)CCC(=O)c2ccccc2)cc1
InChIInChI=1S/C20H22BrNO3S/c1-17-9-11-19(12-10-17)26(24,25)22(15-6-5-14-21)16-13-20(23)18-7-3-2-4-8-18/h2-12H,13-16H2,1H3/b6-5+
InChIKeyXHADQQMEMRTZMS-AATRIKPKSA-N
XLogP4.21
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N,N-diphenacylbenzenesulfonamide
CID 13015122
N-[(Z)-but-2-enyl]-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
CID 11608901
4-methyl-N-(3-oxobutyl)-N-prop-2-enylbenzenesulfonamide
CID 102089023
N,N-bis(7-bromoheptyl)-4-methylbenzenesulfonamide
CID 10673655
N-(5,5-diphenylpent-4-en-2-ynyl)-4-methyl-N-[(2E)-penta-2,4-dienyl]benzenesulfonamide
CID 46176955
2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl 3-oxo-3-phenylpropanoate
CID 101135511
6-[2-carboxyethyl-(4-methylphenyl)sulfonylamino]hexanoic acid
CID 86217743
4-methyl-N-(4-methylpenta-2,3-dienyl)-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide
CID 46188827
N,N-bis[(Z)-4,6-diphenylhex-3-en-5-ynyl]-4-methylbenzenesulfonamide
CID 25227650
6-(4-methylphenyl)sulfonyl-1-phenylhexan-1-one
CID 5006205
3-[[2-(4-methylphenyl)-2-oxoethyl]-(4-nitrophenyl)sulfonylamino]propanoic acid
CID 25102509
2-[but-2-enyl-(4-methylphenyl)sulfonylamino]-N-hydroxyacetamide
CID 142683254

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-bromobut-2-enyl]-4-methyl-N-(3-oxo-3-phenylpropyl)benzenesulfonamide?
The IUPAC name of N-[(E)-4-bromobut-2-enyl]-4-methyl-N-(3-oxo-3-phenylpropyl)benzenesulfonamide (CID 71527527) is N-[(E)-4-bromobut-2-enyl]-4-methyl-N-(3-oxo-3-phenylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[(E)-4-bromobut-2-enyl]-4-methyl-N-(3-oxo-3-phenylpropyl)benzenesulfonamide?
The canonical SMILES for N-[(E)-4-bromobut-2-enyl]-4-methyl-N-(3-oxo-3-phenylpropyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C/C=C/CBr)CCC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[(E)-4-bromobut-2-enyl]-4-methyl-N-(3-oxo-3-phenylpropyl)benzenesulfonamide?
The InChIKey is XHADQQMEMRTZMS-AATRIKPKSA-N. The full InChI is InChI=1S/C20H22BrNO3S/c1-17-9-11-19(12-10-17)26(24,25)22(15-6-5-14-21)16-13-20(23)18-7-3-2-4-8-18/h2-12H,13-16H2,1H3/b6-5+.
What are the key properties of N-[(E)-4-bromobut-2-enyl]-4-methyl-N-(3-oxo-3-phenylpropyl)benzenesulfonamide?
N-[(E)-4-bromobut-2-enyl]-4-methyl-N-(3-oxo-3-phenylpropyl)benzenesulfonamide has a molecular weight of 436.37 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-bromobut-2-enyl]-4-methyl-N-(3-oxo-3-phenylpropyl)benzenesulfonamide is sourced from PubChem (CID 71527527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).