N-[1-(4-bromophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide

C18H18BrNO3S — CID 10960526

IUPACN-[1-(4-bromophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide
SMILESC=C(C(C)=O)C(NS(=O)(=O)c1ccc(C)cc1)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrNO3S/c1-12-4-10-17(11-5-12)24(22,23)20-18(13(2)14(3)21)15-6-8-16(19)9-7-15/h4-11,18,20H,2H2,1,3H3
InChIKeyCFAXLDKZEJRSTE-UHFFFAOYSA-N
MW408.32 g/mol
LogP3.92
Rot. Bonds6

About N-[1-(4-bromophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide

N-[1-(4-bromophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide (PubChem CID 10960526) has the molecular formula C18H18BrNO3S and a molecular weight of 408.32 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide
PubChem CID10960526
Molecular FormulaC18H18BrNO3S
Molecular Weight408.32 g/mol
Exact Mass407.02
IUPAC NameN-[1-(4-bromophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide
SMILESC=C(C(C)=O)C(NS(=O)(=O)c1ccc(C)cc1)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrNO3S/c1-12-4-10-17(11-5-12)24(22,23)20-18(13(2)14(3)21)15-6-8-16(19)9-7-15/h4-11,18,20H,2H2,1,3H3
InChIKeyCFAXLDKZEJRSTE-UHFFFAOYSA-N
XLogP3.92
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 11697770
4-bromo-N-[3-oxo-3-[1-(4-sulfamoylphenyl)ethylamino]propyl]benzamide
CID 24980485
4-Methyl-N-(2-oxo-1-phenylpropyl)benzenesulfonamide
CID 14438198
N-[(1R)-1-(3-fluorophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide
CID 11462157
N-[(4-fluorophenyl)-(5-oxocyclopenten-1-yl)methyl]-4-methylbenzenesulfonamide
CID 23584814
N-[(1S)-1-(4-fluorophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide
CID 23624621
N-[(1R)-1-(4-fluorophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide
CID 102325744
N-[(1S)-1-(3-fluorophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide
CID 102465467
N-[(1S)-1-(4-fluorophenyl)-2-methylidene-3-oxopentyl]-4-methylbenzenesulfonamide
CID 102465474
N-[(1S)-1-(3-fluorophenyl)-2-methylidene-3-oxopentyl]-4-methylbenzenesulfonamide
CID 102465476
N-[(1R)-1-(2-fluorophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide
CID 102473072
N-[(1R)-1-(4-fluorophenyl)-2-methylidene-3-oxopentyl]-4-methylbenzenesulfonamide
CID 134926200

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-(4-bromophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide (CID 10960526) is N-[1-(4-bromophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-(4-bromophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-(4-bromophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide is C=C(C(C)=O)C(NS(=O)(=O)c1ccc(C)cc1)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide?
The InChIKey is CFAXLDKZEJRSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO3S/c1-12-4-10-17(11-5-12)24(22,23)20-18(13(2)14(3)21)15-6-8-16(19)9-7-15/h4-11,18,20H,2H2,1,3H3.
What are the key properties of N-[1-(4-bromophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide?
N-[1-(4-bromophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide has a molecular weight of 408.32 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)-2-methylidene-3-oxobutyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10960526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).