(E)-3-(3-bromophenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide

C17H17BrN2O3S — CID 9106995

IUPAC(E)-3-(3-bromophenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide
SMILESCNS(=O)(=O)c1cc(NC(=O)/C=C/c2cccc(Br)c2)ccc1C
InChIInChI=1S/C17H17BrN2O3S/c1-12-6-8-15(11-16(12)24(22,23)19-2)20-17(21)9-7-13-4-3-5-14(18)10-13/h3-11,19H,1-2H3,(H,20,21)/b9-7+
InChIKeyFOACWZJJAWMKEM-VQHVLOKHSA-N
MW409.31 g/mol
LogP3.32
Rot. Bonds5

About (E)-3-(3-bromophenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide

(E)-3-(3-bromophenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 9106995) has the molecular formula C17H17BrN2O3S and a molecular weight of 409.31 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide
PubChem CID9106995
Molecular FormulaC17H17BrN2O3S
Molecular Weight409.31 g/mol
Exact Mass408.01
IUPAC Name(E)-3-(3-bromophenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide
SMILESCNS(=O)(=O)c1cc(NC(=O)/C=C/c2cccc(Br)c2)ccc1C
InChIInChI=1S/C17H17BrN2O3S/c1-12-6-8-15(11-16(12)24(22,23)19-2)20-17(21)9-7-13-4-3-5-14(18)10-13/h3-11,19H,1-2H3,(H,20,21)/b9-7+
InChIKeyFOACWZJJAWMKEM-VQHVLOKHSA-N
XLogP3.32
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 ≤ 53.32
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)-3-(3-chlorophenyl)-N-(4-methyl-3-sulfamoylphenyl)prop-2-enamide
CID 9140915
(E)-3-(3-bromophenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 16551375
1-(3-bromophenyl)-3-[4-methyl-3-(methylsulfamoyl)phenyl]thiourea
CID 9237503
(E)-3-(3-chlorophenyl)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]prop-2-enamide
CID 42965044
(E)-3-(2,4-dichlorophenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide
CID 9107077
4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-N-methylbenzamide
CID 24635591
3-(3-bromophenyl)-N-phenylprop-2-enamide
CID 73014355
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide
CID 9106866
(E)-3-(4-acetamidophenyl)-N-(3-bromophenyl)prop-2-enamide
CID 35437293
3-[4-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]-4-methylbenzamide
CID 70312117
(E)-3-(3-bromophenyl)-N-(3,5-dichlorophenyl)prop-2-enamide
CID 6158871
5-[(3-bromophenyl)methylamino]-N,2-dimethylbenzenesulfonamide
CID 43717493

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-bromophenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide (CID 9106995) is (E)-3-(3-bromophenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromophenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromophenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide is CNS(=O)(=O)c1cc(NC(=O)/C=C/c2cccc(Br)c2)ccc1C.
What is the InChIKey of (E)-3-(3-bromophenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is FOACWZJJAWMKEM-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H17BrN2O3S/c1-12-6-8-15(11-16(12)24(22,23)19-2)20-17(21)9-7-13-4-3-5-14(18)10-13/h3-11,19H,1-2H3,(H,20,21)/b9-7+.
What are the key properties of (E)-3-(3-bromophenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide?
(E)-3-(3-bromophenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 409.31 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 9106995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).