(E)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enamide

C26H27NO4S — CID 19212224

IUPAC(E)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccc(/C=C/C(=O)N(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H27NO4S/c1-4-19-31-24-14-9-22(10-15-24)11-18-26(28)27(23-12-5-20(2)6-13-23)32(29,30)25-16-7-21(3)8-17-25/h5-18H,4,19H2,1-3H3/b18-11+
InChIKeyNURUPZWMKAURNN-WOJGMQOQSA-N
MW449.57 g/mol
LogP5.53
Rot. Bonds8

About (E)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enamide

(E)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enamide (PubChem CID 19212224) has the molecular formula C26H27NO4S and a molecular weight of 449.57 g/mol. Its IUPAC name is (E)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enamide
PubChem CID19212224
Molecular FormulaC26H27NO4S
Molecular Weight449.57 g/mol
Exact Mass449.17
IUPAC Name(E)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccc(/C=C/C(=O)N(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H27NO4S/c1-4-19-31-24-14-9-22(10-15-24)11-18-26(28)27(23-12-5-20(2)6-13-23)32(29,30)25-16-7-21(3)8-17-25/h5-18H,4,19H2,1-3H3/b18-11+
InChIKeyNURUPZWMKAURNN-WOJGMQOQSA-N
XLogP5.53
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.57
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-methylphenyl)sulfonyl-N-phenyl-3-(4-propoxyphenyl)prop-2-enamide
CID 19212222
(E)-N-(4-methoxyphenyl)-3-(4-methylphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide
CID 19212337
(E)-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide
CID 19212404
(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,3-bis(4-methoxyphenyl)prop-2-enamide
CID 19211692
(E)-1-(4-methylphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 22971976
(E)-N-(benzenesulfonyl)-3-(3,4-diethoxyphenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 19212409
2-(N-(4-methylphenyl)sulfonyl-4-propoxyanilino)propanoic acid
CID 50895151
N-(4-ethoxyphenyl)-2-(4-methylphenoxy)-N-(4-methylphenyl)sulfonylacetamide
CID 19212681
(E)-N-(2,3-dimethylphenyl)-3-(3-methoxy-4-propoxyphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide
CID 19212013
(E)-N-(benzenesulfonyl)-N-(4-ethylphenyl)-3-phenylprop-2-enamide
CID 19211834

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enamide (CID 19212224) is (E)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enamide is CCCOc1ccc(/C=C/C(=O)N(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (E)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enamide?
The InChIKey is NURUPZWMKAURNN-WOJGMQOQSA-N. The full InChI is InChI=1S/C26H27NO4S/c1-4-19-31-24-14-9-22(10-15-24)11-18-26(28)27(23-12-5-20(2)6-13-23)32(29,30)25-16-7-21(3)8-17-25/h5-18H,4,19H2,1-3H3/b18-11+.
What are the key properties of (E)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enamide?
(E)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enamide has a molecular weight of 449.57 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enamide is sourced from PubChem (CID 19212224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).