(E)-N-(4-benzylsulfonylphenyl)-3-(2-bromophenyl)prop-2-enamide

C22H18BrNO3S — CID 146765258

IUPAC(E)-N-(4-benzylsulfonylphenyl)-3-(2-bromophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Br)Nc1ccc(S(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C22H18BrNO3S/c23-21-9-5-4-8-18(21)10-15-22(25)24-19-11-13-20(14-12-19)28(26,27)16-17-6-2-1-3-7-17/h1-15H,16H2,(H,24,25)/b15-10+
InChIKeyRQMMRPJKLJLRCE-XNTDXEJSSA-N
MW456.36 g/mol
LogP5.07
Rot. Bonds6

About (E)-N-(4-benzylsulfonylphenyl)-3-(2-bromophenyl)prop-2-enamide

(E)-N-(4-benzylsulfonylphenyl)-3-(2-bromophenyl)prop-2-enamide (PubChem CID 146765258) has the molecular formula C22H18BrNO3S and a molecular weight of 456.36 g/mol. Its IUPAC name is (E)-N-(4-benzylsulfonylphenyl)-3-(2-bromophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-benzylsulfonylphenyl)-3-(2-bromophenyl)prop-2-enamide
PubChem CID146765258
Molecular FormulaC22H18BrNO3S
Molecular Weight456.36 g/mol
Exact Mass455.02
IUPAC Name(E)-N-(4-benzylsulfonylphenyl)-3-(2-bromophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Br)Nc1ccc(S(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C22H18BrNO3S/c23-21-9-5-4-8-18(21)10-15-22(25)24-19-11-13-20(14-12-19)28(26,27)16-17-6-2-1-3-7-17/h1-15H,16H2,(H,24,25)/b15-10+
InChIKeyRQMMRPJKLJLRCE-XNTDXEJSSA-N
XLogP5.07
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.36
LogP ≤ 55.07
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

(E)-3-(2-bromophenyl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 9072299
methyl 4-[3-(2-bromophenyl)prop-2-enoylamino]benzoate
CID 78777184
N-[4-(benzylsulfamoyl)phenyl]-3-naphthalen-1-ylprop-2-enamide
CID 4928932
S-[4-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56529826
N-[4-(benzylsulfamoyl)phenyl]-3-phenylprop-2-enamide
CID 4928891
(E)-3-[2-(difluoromethoxy)phenyl]-N-[4-(sulfamoylmethyl)phenyl]prop-2-enamide
CID 134019456
3-naphthalen-1-yl-N-[4-(phenylsulfamoyl)phenyl]prop-2-enamide
CID 5157349
(E)-3-(2-bromophenyl)-N-[2-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 9165843
(E)-N-(3-acetylphenyl)-3-(2-bromophenyl)prop-2-enamide
CID 34830510
3-(2-propoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 4089230
(E)-3-(2-bromophenyl)-N-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide
CID 108933922
(E)-3-(2-bromophenyl)-N-methylprop-2-enamide
CID 47099867

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-benzylsulfonylphenyl)-3-(2-bromophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-benzylsulfonylphenyl)-3-(2-bromophenyl)prop-2-enamide (CID 146765258) is (E)-N-(4-benzylsulfonylphenyl)-3-(2-bromophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-benzylsulfonylphenyl)-3-(2-bromophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-benzylsulfonylphenyl)-3-(2-bromophenyl)prop-2-enamide is O=C(/C=C/c1ccccc1Br)Nc1ccc(S(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of (E)-N-(4-benzylsulfonylphenyl)-3-(2-bromophenyl)prop-2-enamide?
The InChIKey is RQMMRPJKLJLRCE-XNTDXEJSSA-N. The full InChI is InChI=1S/C22H18BrNO3S/c23-21-9-5-4-8-18(21)10-15-22(25)24-19-11-13-20(14-12-19)28(26,27)16-17-6-2-1-3-7-17/h1-15H,16H2,(H,24,25)/b15-10+.
What are the key properties of (E)-N-(4-benzylsulfonylphenyl)-3-(2-bromophenyl)prop-2-enamide?
(E)-N-(4-benzylsulfonylphenyl)-3-(2-bromophenyl)prop-2-enamide has a molecular weight of 456.36 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-benzylsulfonylphenyl)-3-(2-bromophenyl)prop-2-enamide is sourced from PubChem (CID 146765258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).