N-[(Z)-2-bromo-3-oxo-3-phenylprop-1-enyl]-N-butyl-4-methylbenzenesulfonamide

C20H22BrNO3S — CID 53344421

IUPACN-[(Z)-2-bromo-3-oxo-3-phenylprop-1-enyl]-N-butyl-4-methylbenzenesulfonamide
SMILESCCCCN(/C=C(\Br)C(=O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H22BrNO3S/c1-3-4-14-22(26(24,25)18-12-10-16(2)11-13-18)15-19(21)20(23)17-8-6-5-7-9-17/h5-13,15H,3-4,14H2,1-2H3/b19-15-
InChIKeyYEAKSQUHWKOBFQ-CYVLTUHYSA-N
MW436.37 g/mol
LogP4.91
Rot. Bonds8

About N-[(Z)-2-bromo-3-oxo-3-phenylprop-1-enyl]-N-butyl-4-methylbenzenesulfonamide

N-[(Z)-2-bromo-3-oxo-3-phenylprop-1-enyl]-N-butyl-4-methylbenzenesulfonamide (PubChem CID 53344421) has the molecular formula C20H22BrNO3S and a molecular weight of 436.37 g/mol. Its IUPAC name is N-[(Z)-2-bromo-3-oxo-3-phenylprop-1-enyl]-N-butyl-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-2-bromo-3-oxo-3-phenylprop-1-enyl]-N-butyl-4-methylbenzenesulfonamide
PubChem CID53344421
Molecular FormulaC20H22BrNO3S
Molecular Weight436.37 g/mol
Exact Mass435.05
IUPAC NameN-[(Z)-2-bromo-3-oxo-3-phenylprop-1-enyl]-N-butyl-4-methylbenzenesulfonamide
SMILESCCCCN(/C=C(\Br)C(=O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H22BrNO3S/c1-3-4-14-22(26(24,25)18-12-10-16(2)11-13-18)15-19(21)20(23)17-8-6-5-7-9-17/h5-13,15H,3-4,14H2,1-2H3/b19-15-
InChIKeyYEAKSQUHWKOBFQ-CYVLTUHYSA-N
XLogP4.91
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 54.91
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

4-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 7528622
4-(2-bromoacetyl)-N,N-dimethylbenzene-1-sulfonamide
CID 4962123
4-(2-bromoacetyl)-N,N-diethylbenzene-1-sulfonamide
CID 818019
2-Bromo-1-(4-(piperidine-1-sulfonyl)phenyl)ethan-1-one
CID 2535124
N,4-Dimethyl-N-(2-oxo-2-phenylethyl)benzenesulfonamide
CID 366225
1-[4-(1-Piperidinylsulfonyl)phenyl]ethanone
CID 750364
N-[3-(4-fluorophenyl)-3-oxopropyl]-N,4-dimethylbenzenesulfonamide
CID 166443335
N,N-dibenzyl-4-(2-bromoacetyl)benzenesulfonamide
CID 10551830
4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-N,N-diethylbenzenesulfonamide
CID 6212939
N-ethyl-N-[2-(4-fluorophenyl)-2-oxoethyl]-4-methylbenzenesulfonamide
CID 69741965
[3,3-dimethyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-4-yl]-(4-fluorophenyl)methanone
CID 172801696
N,N-dimethyl-4-phenacyl-benzenesulfonamide
CID 266976

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-bromo-3-oxo-3-phenylprop-1-enyl]-N-butyl-4-methylbenzenesulfonamide?
The IUPAC name of N-[(Z)-2-bromo-3-oxo-3-phenylprop-1-enyl]-N-butyl-4-methylbenzenesulfonamide (CID 53344421) is N-[(Z)-2-bromo-3-oxo-3-phenylprop-1-enyl]-N-butyl-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(Z)-2-bromo-3-oxo-3-phenylprop-1-enyl]-N-butyl-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(Z)-2-bromo-3-oxo-3-phenylprop-1-enyl]-N-butyl-4-methylbenzenesulfonamide is CCCCN(/C=C(\Br)C(=O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(Z)-2-bromo-3-oxo-3-phenylprop-1-enyl]-N-butyl-4-methylbenzenesulfonamide?
The InChIKey is YEAKSQUHWKOBFQ-CYVLTUHYSA-N. The full InChI is InChI=1S/C20H22BrNO3S/c1-3-4-14-22(26(24,25)18-12-10-16(2)11-13-18)15-19(21)20(23)17-8-6-5-7-9-17/h5-13,15H,3-4,14H2,1-2H3/b19-15-.
What are the key properties of N-[(Z)-2-bromo-3-oxo-3-phenylprop-1-enyl]-N-butyl-4-methylbenzenesulfonamide?
N-[(Z)-2-bromo-3-oxo-3-phenylprop-1-enyl]-N-butyl-4-methylbenzenesulfonamide has a molecular weight of 436.37 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-bromo-3-oxo-3-phenylprop-1-enyl]-N-butyl-4-methylbenzenesulfonamide is sourced from PubChem (CID 53344421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).