(E)-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide

C27H29NO5S — CID 19212404

IUPAC(E)-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)N(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OCC
InChIInChI=1S/C27H29NO5S/c1-5-32-25-17-11-22(19-26(25)33-6-2)12-18-27(29)28(23-13-7-20(3)8-14-23)34(30,31)24-15-9-21(4)10-16-24/h7-19H,5-6H2,1-4H3/b18-12+
InChIKeyDISPENQXDXAWSK-LDADJPATSA-N
MW479.60 g/mol
LogP5.54
Rot. Bonds9

About (E)-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide

(E)-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide (PubChem CID 19212404) has the molecular formula C27H29NO5S and a molecular weight of 479.60 g/mol. Its IUPAC name is (E)-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide
PubChem CID19212404
Molecular FormulaC27H29NO5S
Molecular Weight479.60 g/mol
Exact Mass479.18
IUPAC Name(E)-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)N(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OCC
InChIInChI=1S/C27H29NO5S/c1-5-32-25-17-11-22(19-26(25)33-6-2)12-18-27(29)28(23-13-7-20(3)8-14-23)34(30,31)24-15-9-21(4)10-16-24/h7-19H,5-6H2,1-4H3/b18-12+
InChIKeyDISPENQXDXAWSK-LDADJPATSA-N
XLogP5.54
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 55.54
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)-3-(3,4-diethoxyphenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 19212409
(E)-N-(4-ethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide
CID 19211725
(E)-N-(benzenesulfonyl)-3-(4-ethoxy-3-methoxyphenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 19212038
(E)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enamide
CID 19212224
(E)-N-(4-methoxyphenyl)-3-(4-methylphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide
CID 19212337
(E)-N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 19212005
(E)-N-(4-methylphenyl)sulfonyl-N-phenyl-3-(4-propoxyphenyl)prop-2-enamide
CID 19212222
(E)-N-(2,3-dimethylphenyl)-3-(3-methoxy-4-propoxyphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide
CID 19212013
3-(3,4-diethoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 102603198
(4-methylphenyl) 3-(3,4-diethoxyphenyl)prop-2-enoate
CID 732918
(E)-N-(benzenesulfonyl)-N-(4-butylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19212082
(E)-1-(3,4-diethoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 6146865

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide?
The IUPAC name of (E)-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide (CID 19212404) is (E)-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide?
The canonical SMILES for (E)-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide is CCOc1ccc(/C=C/C(=O)N(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OCC.
What is the InChIKey of (E)-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide?
The InChIKey is DISPENQXDXAWSK-LDADJPATSA-N. The full InChI is InChI=1S/C27H29NO5S/c1-5-32-25-17-11-22(19-26(25)33-6-2)12-18-27(29)28(23-13-7-20(3)8-14-23)34(30,31)24-15-9-21(4)10-16-24/h7-19H,5-6H2,1-4H3/b18-12+.
What are the key properties of (E)-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide?
(E)-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide has a molecular weight of 479.60 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 19212404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).