(E)-N-(benzenesulfonyl)-3-(3,4-diethoxyphenyl)-N-(4-ethoxyphenyl)prop-2-enamide

C27H29NO6S — CID 19212409

IUPAC(E)-N-(benzenesulfonyl)-3-(3,4-diethoxyphenyl)-N-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(N(C(=O)/C=C/c2ccc(OCC)c(OCC)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H29NO6S/c1-4-32-23-16-14-22(15-17-23)28(35(30,31)24-10-8-7-9-11-24)27(29)19-13-21-12-18-25(33-5-2)26(20-21)34-6-3/h7-20H,4-6H2,1-3H3/b19-13+
InChIKeyYWTVALGNOHEYLZ-CPNJWEJPSA-N
MW495.60 g/mol
LogP5.32
Rot. Bonds11

About (E)-N-(benzenesulfonyl)-3-(3,4-diethoxyphenyl)-N-(4-ethoxyphenyl)prop-2-enamide

(E)-N-(benzenesulfonyl)-3-(3,4-diethoxyphenyl)-N-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 19212409) has the molecular formula C27H29NO6S and a molecular weight of 495.60 g/mol. Its IUPAC name is (E)-N-(benzenesulfonyl)-3-(3,4-diethoxyphenyl)-N-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(benzenesulfonyl)-3-(3,4-diethoxyphenyl)-N-(4-ethoxyphenyl)prop-2-enamide
PubChem CID19212409
Molecular FormulaC27H29NO6S
Molecular Weight495.60 g/mol
Exact Mass495.17
IUPAC Name(E)-N-(benzenesulfonyl)-3-(3,4-diethoxyphenyl)-N-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(N(C(=O)/C=C/c2ccc(OCC)c(OCC)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H29NO6S/c1-4-32-23-16-14-22(15-17-23)28(35(30,31)24-10-8-7-9-11-24)27(29)19-13-21-12-18-25(33-5-2)26(20-21)34-6-3/h7-20H,4-6H2,1-3H3/b19-13+
InChIKeyYWTVALGNOHEYLZ-CPNJWEJPSA-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)-N-(4-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 19212005
(E)-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide
CID 19212404
(E)-N-(benzenesulfonyl)-3-(4-ethoxy-3-methoxyphenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 19212038
(E)-N-(benzenesulfonyl)-N,3-bis(4-methoxyphenyl)prop-2-enamide
CID 19211692
(E)-N-(benzenesulfonyl)-N-(4-butylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19212082
(E)-N-(4-methylphenyl)sulfonyl-N-phenyl-3-(4-propoxyphenyl)prop-2-enamide
CID 19212222
(E)-3-(2-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N-(4-ethoxyphenyl)prop-2-enamide
CID 19211903
(E)-N-(benzenesulfonyl)-N-(4-ethylphenyl)-3-phenylprop-2-enamide
CID 19211834
(E)-N-(benzenesulfonyl)-3-(3-bromo-4-methoxyphenyl)-N-(4-butylphenyl)prop-2-enamide
CID 19211971
(E)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-(4-propoxyphenyl)prop-2-enamide
CID 19212224
(E)-N-(benzenesulfonyl)-3-(2-butoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 19219540
3-(3,4-diethoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 102603198

Frequently Asked Questions

What is the IUPAC name of (E)-N-(benzenesulfonyl)-3-(3,4-diethoxyphenyl)-N-(4-ethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(benzenesulfonyl)-3-(3,4-diethoxyphenyl)-N-(4-ethoxyphenyl)prop-2-enamide (CID 19212409) is (E)-N-(benzenesulfonyl)-3-(3,4-diethoxyphenyl)-N-(4-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(benzenesulfonyl)-3-(3,4-diethoxyphenyl)-N-(4-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(benzenesulfonyl)-3-(3,4-diethoxyphenyl)-N-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(N(C(=O)/C=C/c2ccc(OCC)c(OCC)c2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (E)-N-(benzenesulfonyl)-3-(3,4-diethoxyphenyl)-N-(4-ethoxyphenyl)prop-2-enamide?
The InChIKey is YWTVALGNOHEYLZ-CPNJWEJPSA-N. The full InChI is InChI=1S/C27H29NO6S/c1-4-32-23-16-14-22(15-17-23)28(35(30,31)24-10-8-7-9-11-24)27(29)19-13-21-12-18-25(33-5-2)26(20-21)34-6-3/h7-20H,4-6H2,1-3H3/b19-13+.
What are the key properties of (E)-N-(benzenesulfonyl)-3-(3,4-diethoxyphenyl)-N-(4-ethoxyphenyl)prop-2-enamide?
(E)-N-(benzenesulfonyl)-3-(3,4-diethoxyphenyl)-N-(4-ethoxyphenyl)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)-3-(3,4-diethoxyphenyl)-N-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 19212409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).