(E)-N-(4-bromo-3-methylphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide

C17H17BrN2O3S — CID 55510786

IUPAC(E)-N-(4-bromo-3-methylphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
SMILESCc1cc(NC(=O)/C=C/c2ccc(NS(C)(=O)=O)cc2)ccc1Br
InChIInChI=1S/C17H17BrN2O3S/c1-12-11-15(8-9-16(12)18)19-17(21)10-5-13-3-6-14(7-4-13)20-24(2,22)23/h3-11,20H,1-2H3,(H,19,21)/b10-5+
InChIKeyXXIICQHNZLUPKV-BJMVGYQFSA-N
MW409.31 g/mol
LogP3.78
Rot. Bonds5

About (E)-N-(4-bromo-3-methylphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide

(E)-N-(4-bromo-3-methylphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide (PubChem CID 55510786) has the molecular formula C17H17BrN2O3S and a molecular weight of 409.31 g/mol. Its IUPAC name is (E)-N-(4-bromo-3-methylphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-bromo-3-methylphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
PubChem CID55510786
Molecular FormulaC17H17BrN2O3S
Molecular Weight409.31 g/mol
Exact Mass408.01
IUPAC Name(E)-N-(4-bromo-3-methylphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
SMILESCc1cc(NC(=O)/C=C/c2ccc(NS(C)(=O)=O)cc2)ccc1Br
InChIInChI=1S/C17H17BrN2O3S/c1-12-11-15(8-9-16(12)18)19-17(21)10-5-13-3-6-14(7-4-13)20-24(2,22)23/h3-11,20H,1-2H3,(H,19,21)/b10-5+
InChIKeyXXIICQHNZLUPKV-BJMVGYQFSA-N
XLogP3.78
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-bromophenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 51333544
(E)-N-(2,4-dimethylphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 31244061
(E)-N-(1,3-benzodioxol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 31223315
3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-bromo-3-methylphenyl)prop-2-enamide
CID 76854308
(Z)-4-(4-bromo-3-methylanilino)-4-oxobut-2-enoic acid
CID 28811119
(E)-N-(3-bromo-4-methylphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 84552549
(E)-3-(4-aminophenyl)-N-(3-bromo-4-methylphenyl)prop-2-enamide
CID 84553975
(E)-N-(2,4-dichlorophenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 31244745
(E)-N-(2-chlorophenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 55511273
(E)-N-(1-acetyl-2,3-dihydroindol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 30296698
4-[(E)-3-(3-bromo-4-methylanilino)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
CID 110300748
(E)-3-(3-chloro-4-methylphenyl)-N-[4-fluoro-3-(methanesulfonamido)phenyl]prop-2-enamide
CID 24659674

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-bromo-3-methylphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(4-bromo-3-methylphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide (CID 55510786) is (E)-N-(4-bromo-3-methylphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4-bromo-3-methylphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(4-bromo-3-methylphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide is Cc1cc(NC(=O)/C=C/c2ccc(NS(C)(=O)=O)cc2)ccc1Br.
What is the InChIKey of (E)-N-(4-bromo-3-methylphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
The InChIKey is XXIICQHNZLUPKV-BJMVGYQFSA-N. The full InChI is InChI=1S/C17H17BrN2O3S/c1-12-11-15(8-9-16(12)18)19-17(21)10-5-13-3-6-14(7-4-13)20-24(2,22)23/h3-11,20H,1-2H3,(H,19,21)/b10-5+.
What are the key properties of (E)-N-(4-bromo-3-methylphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
(E)-N-(4-bromo-3-methylphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide has a molecular weight of 409.31 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-bromo-3-methylphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide is sourced from PubChem (CID 55510786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).