3-(4-bromophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide

C16H15BrN2O3S — CID 3477779

IUPAC3-(4-bromophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)C=Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H15BrN2O3S/c17-14-6-1-12(2-7-14)5-10-16(20)19-11-13-3-8-15(9-4-13)23(18,21)22/h1-10H,11H2,(H,19,20)(H2,18,21,22)
InChIKeyDAUYYGPTHPBGIH-UHFFFAOYSA-N
MW395.28 g/mol
LogP2.43
Rot. Bonds5

About 3-(4-bromophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide

3-(4-bromophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide (PubChem CID 3477779) has the molecular formula C16H15BrN2O3S and a molecular weight of 395.28 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide
PubChem CID3477779
Molecular FormulaC16H15BrN2O3S
Molecular Weight395.28 g/mol
Exact Mass394.00
IUPAC Name3-(4-bromophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)C=Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H15BrN2O3S/c17-14-6-1-12(2-7-14)5-10-16(20)19-11-13-3-8-15(9-4-13)23(18,21)22/h1-10H,11H2,(H,19,20)(H2,18,21,22)
InChIKeyDAUYYGPTHPBGIH-UHFFFAOYSA-N
XLogP2.43
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 52.43
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)methyl]-3-(4-chlorophenyl)prop-2-enamide
CID 63529144
(E)-N-[(4-bromophenyl)methyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 61400451
(E)-3-(3-aminophenyl)-N-[(4-bromophenyl)methyl]prop-2-enamide
CID 115342686
(E)-N-[(4-chlorophenyl)methyl]-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 25296226
(E)-3-(4-bromophenyl)-N-(3-sulfamoylphenyl)prop-2-enamide
CID 9412994
1-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(4-sulfamoylphenyl)methyl]urea
CID 108908056
(E)-3-(4-oxochromen-3-yl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide
CID 108794092
(E)-3-(4-aminophenyl)-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 84555657
(E)-3-(4-aminophenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 84557574
(E)-3-(2,5-dimethoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide
CID 2684663
(E)-3-(2-bromophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 9165843
(E)-3-(4-bromophenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 90355915

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide?
The IUPAC name of 3-(4-bromophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide (CID 3477779) is 3-(4-bromophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide?
The canonical SMILES for 3-(4-bromophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide is NS(=O)(=O)c1ccc(CNC(=O)C=Cc2ccc(Br)cc2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide?
The InChIKey is DAUYYGPTHPBGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O3S/c17-14-6-1-12(2-7-14)5-10-16(20)19-11-13-3-8-15(9-4-13)23(18,21)22/h1-10H,11H2,(H,19,20)(H2,18,21,22).
What are the key properties of 3-(4-bromophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide?
3-(4-bromophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide has a molecular weight of 395.28 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 3477779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).