(E)-N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide

C27H29NO6S — CID 19212005

IUPAC(E)-N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccc(/C=C/C(=O)N(c2ccc(OCC)cc2)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C27H29NO6S/c1-4-19-34-25-17-11-21(20-26(25)32-3)12-18-27(29)28(22-13-15-23(16-14-22)33-5-2)35(30,31)24-9-7-6-8-10-24/h6-18,20H,4-5,19H2,1-3H3/b18-12+
InChIKeyGIJQLXIYPDDZCG-LDADJPATSA-N
MW495.60 g/mol
LogP5.32
Rot. Bonds11

About (E)-N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide

(E)-N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide (PubChem CID 19212005) has the molecular formula C27H29NO6S and a molecular weight of 495.60 g/mol. Its IUPAC name is (E)-N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
PubChem CID19212005
Molecular FormulaC27H29NO6S
Molecular Weight495.60 g/mol
Exact Mass495.17
IUPAC Name(E)-N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccc(/C=C/C(=O)N(c2ccc(OCC)cc2)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C27H29NO6S/c1-4-19-34-25-17-11-21(20-26(25)32-3)12-18-27(29)28(22-13-15-23(16-14-22)33-5-2)35(30,31)24-9-7-6-8-10-24/h6-18,20H,4-5,19H2,1-3H3/b18-12+
InChIKeyGIJQLXIYPDDZCG-LDADJPATSA-N
XLogP5.32
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(benzenesulfonyl)-3-(4-ethoxy-3-methoxyphenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 19212038
(E)-N-(benzenesulfonyl)-N-(4-butylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19212082
(E)-N-(4-ethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide
CID 19211725
(E)-N-(4-methylphenyl)sulfonyl-N-phenyl-3-(4-propoxyphenyl)prop-2-enamide
CID 19212222
(E)-N-(benzenesulfonyl)-N,3-bis(4-methoxyphenyl)prop-2-enamide
CID 19211692
(E)-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide
CID 19212404
(E)-N-(benzenesulfonyl)-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 19211737
(E)-N-(benzenesulfonyl)-3-(2-butoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 19219540
(E)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enamide
CID 19212224
(E)-N-(2,3-dimethylphenyl)-3-(3-methoxy-4-propoxyphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide
CID 19212013
(E)-N-(benzenesulfonyl)-3-(3-bromo-4-methoxyphenyl)-N-(4-butylphenyl)prop-2-enamide
CID 19211971

Frequently Asked Questions

What is the IUPAC name of (E)-N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide (CID 19212005) is (E)-N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide is CCCOc1ccc(/C=C/C(=O)N(c2ccc(OCC)cc2)S(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of (E)-N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide?
The InChIKey is GIJQLXIYPDDZCG-LDADJPATSA-N. The full InChI is InChI=1S/C27H29NO6S/c1-4-19-34-25-17-11-21(20-26(25)32-3)12-18-27(29)28(22-13-15-23(16-14-22)33-5-2)35(30,31)24-9-7-6-8-10-24/h6-18,20H,4-5,19H2,1-3H3/b18-12+.
What are the key properties of (E)-N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide?
(E)-N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide has a molecular weight of 495.60 g/mol, XLogP of 5.32, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide is sourced from PubChem (CID 19212005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).