(E)-N-(benzenesulfonyl)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide

C25H24BrNO5S — CID 19219589

IUPAC(E)-N-(benzenesulfonyl)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc(Br)c1OC
InChIInChI=1S/C25H24BrNO5S/c1-17-10-11-18(2)22(14-17)27(33(29,30)20-8-6-5-7-9-20)24(28)13-12-19-15-21(26)25(32-4)23(16-19)31-3/h5-16H,1-4H3/b13-12+
InChIKeyKVUVWZBQSIEEGY-OUKQBFOZSA-N
MW530.44 g/mol
LogP5.52
Rot. Bonds7

About (E)-N-(benzenesulfonyl)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide

(E)-N-(benzenesulfonyl)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide (PubChem CID 19219589) has the molecular formula C25H24BrNO5S and a molecular weight of 530.44 g/mol. Its IUPAC name is (E)-N-(benzenesulfonyl)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(benzenesulfonyl)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
PubChem CID19219589
Molecular FormulaC25H24BrNO5S
Molecular Weight530.44 g/mol
Exact Mass529.06
IUPAC Name(E)-N-(benzenesulfonyl)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc(Br)c1OC
InChIInChI=1S/C25H24BrNO5S/c1-17-10-11-18(2)22(14-17)27(33(29,30)20-8-6-5-7-9-20)24(28)13-12-19-15-21(26)25(32-4)23(16-19)31-3/h5-16H,1-4H3/b13-12+
InChIKeyKVUVWZBQSIEEGY-OUKQBFOZSA-N
XLogP5.52
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.44
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(benzenesulfonyl)-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 19211737
N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 4168796
N-(benzenesulfonyl)-N-(2,5-dimethylphenyl)-4-methylbenzamide
CID 19210993
(NZ)-N-[(3-bromo-4,5-dimethoxyphenyl)methylidene]benzenesulfonamide
CID 110518789
(E)-N-(benzenesulfonyl)-3-(3-bromo-4-methoxyphenyl)-N-(4-butylphenyl)prop-2-enamide
CID 19211971
3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 20986160
(E)-N-(2,3-dimethylphenyl)-3-(3-methoxy-4-propoxyphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide
CID 19212013
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(1-phenylethyl)prop-2-enamide
CID 19201958
N-(benzenesulfonyl)-2-chloro-N-(2,5-dimethylphenyl)benzamide
CID 19210699
(E)-N-(benzenesulfonyl)-N,3-bis(4-methoxyphenyl)prop-2-enamide
CID 19211692
N-(benzenesulfonyl)-2-bromo-3,4,5-trimethoxy-N-(4-methylphenyl)benzamide
CID 19211300
N,N-dibenzyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 76857554

Frequently Asked Questions

What is the IUPAC name of (E)-N-(benzenesulfonyl)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(benzenesulfonyl)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide (CID 19219589) is (E)-N-(benzenesulfonyl)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(benzenesulfonyl)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(benzenesulfonyl)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)N(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc(Br)c1OC.
What is the InChIKey of (E)-N-(benzenesulfonyl)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide?
The InChIKey is KVUVWZBQSIEEGY-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H24BrNO5S/c1-17-10-11-18(2)22(14-17)27(33(29,30)20-8-6-5-7-9-20)24(28)13-12-19-15-21(26)25(32-4)23(16-19)31-3/h5-16H,1-4H3/b13-12+.
What are the key properties of (E)-N-(benzenesulfonyl)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide?
(E)-N-(benzenesulfonyl)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide has a molecular weight of 530.44 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(benzenesulfonyl)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 19219589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).