(E)-N-(benzenesulfonyl)-3-(3-bromo-4-methoxyphenyl)-N-(4-butylphenyl)prop-2-enamide

C26H26BrNO4S — CID 19211971

IUPAC(E)-N-(benzenesulfonyl)-3-(3-bromo-4-methoxyphenyl)-N-(4-butylphenyl)prop-2-enamide
SMILESCCCCc1ccc(N(C(=O)/C=C/c2ccc(OC)c(Br)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C26H26BrNO4S/c1-3-4-8-20-11-15-22(16-12-20)28(33(30,31)23-9-6-5-7-10-23)26(29)18-14-21-13-17-25(32-2)24(27)19-21/h5-7,9-19H,3-4,8H2,1-2H3/b18-14+
InChIKeyPGEJTACMHKYWGG-NBVRZTHBSA-N
MW528.47 g/mol
LogP6.24
Rot. Bonds9

About (E)-N-(benzenesulfonyl)-3-(3-bromo-4-methoxyphenyl)-N-(4-butylphenyl)prop-2-enamide

(E)-N-(benzenesulfonyl)-3-(3-bromo-4-methoxyphenyl)-N-(4-butylphenyl)prop-2-enamide (PubChem CID 19211971) has the molecular formula C26H26BrNO4S and a molecular weight of 528.47 g/mol. Its IUPAC name is (E)-N-(benzenesulfonyl)-3-(3-bromo-4-methoxyphenyl)-N-(4-butylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(benzenesulfonyl)-3-(3-bromo-4-methoxyphenyl)-N-(4-butylphenyl)prop-2-enamide
PubChem CID19211971
Molecular FormulaC26H26BrNO4S
Molecular Weight528.47 g/mol
Exact Mass527.08
IUPAC Name(E)-N-(benzenesulfonyl)-3-(3-bromo-4-methoxyphenyl)-N-(4-butylphenyl)prop-2-enamide
SMILESCCCCc1ccc(N(C(=O)/C=C/c2ccc(OC)c(Br)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C26H26BrNO4S/c1-3-4-8-20-11-15-22(16-12-20)28(33(30,31)23-9-6-5-7-10-23)26(29)18-14-21-13-17-25(32-2)24(27)19-21/h5-7,9-19H,3-4,8H2,1-2H3/b18-14+
InChIKeyPGEJTACMHKYWGG-NBVRZTHBSA-N
XLogP6.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.47
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-(benzenesulfonyl)-3-(3-bromo-4-methoxyphenyl)-N-(4-butylphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-(benzenesulfonyl)-N-(4-butylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19212082
(E)-N-(benzenesulfonyl)-3-(4-ethoxy-3-methoxyphenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 19212038
(E)-N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 19212005
(E)-N-(4-ethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide
CID 19211725
(E)-N-(benzenesulfonyl)-N-(4-ethylphenyl)-3-phenylprop-2-enamide
CID 19211834
(E)-N-(benzenesulfonyl)-N,3-bis(4-methoxyphenyl)prop-2-enamide
CID 19211692
(E)-N-(benzenesulfonyl)-3-(3,4-diethoxyphenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 19212409
(E)-N-(benzenesulfonyl)-3-(2-butoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 19219540
(E)-N-(benzenesulfonyl)-3-(4-chlorophenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 19211863
(E)-N-(benzenesulfonyl)-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 19211737
(E)-N-(benzenesulfonyl)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 19219589
(E)-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide
CID 19212404

Frequently Asked Questions

What is the IUPAC name of (E)-N-(benzenesulfonyl)-3-(3-bromo-4-methoxyphenyl)-N-(4-butylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(benzenesulfonyl)-3-(3-bromo-4-methoxyphenyl)-N-(4-butylphenyl)prop-2-enamide (CID 19211971) is (E)-N-(benzenesulfonyl)-3-(3-bromo-4-methoxyphenyl)-N-(4-butylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(benzenesulfonyl)-3-(3-bromo-4-methoxyphenyl)-N-(4-butylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(benzenesulfonyl)-3-(3-bromo-4-methoxyphenyl)-N-(4-butylphenyl)prop-2-enamide is CCCCc1ccc(N(C(=O)/C=C/c2ccc(OC)c(Br)c2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (E)-N-(benzenesulfonyl)-3-(3-bromo-4-methoxyphenyl)-N-(4-butylphenyl)prop-2-enamide?
The InChIKey is PGEJTACMHKYWGG-NBVRZTHBSA-N. The full InChI is InChI=1S/C26H26BrNO4S/c1-3-4-8-20-11-15-22(16-12-20)28(33(30,31)23-9-6-5-7-10-23)26(29)18-14-21-13-17-25(32-2)24(27)19-21/h5-7,9-19H,3-4,8H2,1-2H3/b18-14+.
What are the key properties of (E)-N-(benzenesulfonyl)-3-(3-bromo-4-methoxyphenyl)-N-(4-butylphenyl)prop-2-enamide?
(E)-N-(benzenesulfonyl)-3-(3-bromo-4-methoxyphenyl)-N-(4-butylphenyl)prop-2-enamide has a molecular weight of 528.47 g/mol, XLogP of 6.24, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(benzenesulfonyl)-3-(3-bromo-4-methoxyphenyl)-N-(4-butylphenyl)prop-2-enamide is sourced from PubChem (CID 19211971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).