(E)-N-(2,3-dimethylphenyl)-3-(3-methoxy-4-propoxyphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide

C28H31NO5S — CID 19212013

IUPAC(E)-N-(2,3-dimethylphenyl)-3-(3-methoxy-4-propoxyphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide
SMILESCCCOc1ccc(/C=C/C(=O)N(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C28H31NO5S/c1-6-18-34-26-16-12-23(19-27(26)33-5)13-17-28(30)29(25-9-7-8-21(3)22(25)4)35(31,32)24-14-10-20(2)11-15-24/h7-17,19H,6,18H2,1-5H3/b17-13+
InChIKeyXNRZEAKATMIAET-GHRIWEEISA-N
MW493.63 g/mol
LogP5.84
Rot. Bonds9

About (E)-N-(2,3-dimethylphenyl)-3-(3-methoxy-4-propoxyphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide

(E)-N-(2,3-dimethylphenyl)-3-(3-methoxy-4-propoxyphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide (PubChem CID 19212013) has the molecular formula C28H31NO5S and a molecular weight of 493.63 g/mol. Its IUPAC name is (E)-N-(2,3-dimethylphenyl)-3-(3-methoxy-4-propoxyphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,3-dimethylphenyl)-3-(3-methoxy-4-propoxyphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide
PubChem CID19212013
Molecular FormulaC28H31NO5S
Molecular Weight493.63 g/mol
Exact Mass493.19
IUPAC Name(E)-N-(2,3-dimethylphenyl)-3-(3-methoxy-4-propoxyphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide
SMILESCCCOc1ccc(/C=C/C(=O)N(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C28H31NO5S/c1-6-18-34-26-16-12-23(19-27(26)33-5)13-17-28(30)29(25-9-7-8-21(3)22(25)4)35(31,32)24-14-10-20(2)11-15-24/h7-17,19H,6,18H2,1-5H3/b17-13+
InChIKeyXNRZEAKATMIAET-GHRIWEEISA-N
XLogP5.84
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 55.84
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
(E)-N-(4-ethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide
CID 19211725
(E)-N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 19212005
N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 4168796
(E)-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide
CID 19212404
4-[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 9447525
(E)-N-(benzenesulfonyl)-N-(4-butylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19212082
(E)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enamide
CID 19212224
(E)-N-(4-methylphenyl)sulfonyl-N-phenyl-3-(4-propoxyphenyl)prop-2-enamide
CID 19212222
(E)-3-(2,4-dichlorophenyl)-N-(2,3-dimethylphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide
CID 19211810
(E)-N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 19212274
(E)-N-(benzenesulfonyl)-3-(4-ethoxy-3-methoxyphenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 19212038

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,3-dimethylphenyl)-3-(3-methoxy-4-propoxyphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide?
The IUPAC name of (E)-N-(2,3-dimethylphenyl)-3-(3-methoxy-4-propoxyphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide (CID 19212013) is (E)-N-(2,3-dimethylphenyl)-3-(3-methoxy-4-propoxyphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide.
What is the SMILES notation for (E)-N-(2,3-dimethylphenyl)-3-(3-methoxy-4-propoxyphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide?
The canonical SMILES for (E)-N-(2,3-dimethylphenyl)-3-(3-methoxy-4-propoxyphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide is CCCOc1ccc(/C=C/C(=O)N(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of (E)-N-(2,3-dimethylphenyl)-3-(3-methoxy-4-propoxyphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide?
The InChIKey is XNRZEAKATMIAET-GHRIWEEISA-N. The full InChI is InChI=1S/C28H31NO5S/c1-6-18-34-26-16-12-23(19-27(26)33-5)13-17-28(30)29(25-9-7-8-21(3)22(25)4)35(31,32)24-14-10-20(2)11-15-24/h7-17,19H,6,18H2,1-5H3/b17-13+.
What are the key properties of (E)-N-(2,3-dimethylphenyl)-3-(3-methoxy-4-propoxyphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide?
(E)-N-(2,3-dimethylphenyl)-3-(3-methoxy-4-propoxyphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide has a molecular weight of 493.63 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,3-dimethylphenyl)-3-(3-methoxy-4-propoxyphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 19212013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).