(E)-N-(benzenesulfonyl)-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide

C29H33NO5S — CID 19211737

IUPAC(E)-N-(benzenesulfonyl)-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
SMILESCCCCCOc1ccc(/C=C/C(=O)N(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C29H33NO5S/c1-5-6-10-19-35-27-17-15-24(21-28(27)34-4)16-18-29(31)30(26-20-22(2)13-14-23(26)3)36(32,33)25-11-8-7-9-12-25/h7-9,11-18,20-21H,5-6,10,19H2,1-4H3/b18-16+
InChIKeyMXCZEAQHWZOQCS-FBMGVBCBSA-N
MW507.65 g/mol
LogP6.32
Rot. Bonds11

About (E)-N-(benzenesulfonyl)-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide

(E)-N-(benzenesulfonyl)-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide (PubChem CID 19211737) has the molecular formula C29H33NO5S and a molecular weight of 507.65 g/mol. Its IUPAC name is (E)-N-(benzenesulfonyl)-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(benzenesulfonyl)-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
PubChem CID19211737
Molecular FormulaC29H33NO5S
Molecular Weight507.65 g/mol
Exact Mass507.21
IUPAC Name(E)-N-(benzenesulfonyl)-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
SMILESCCCCCOc1ccc(/C=C/C(=O)N(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C29H33NO5S/c1-5-6-10-19-35-27-17-15-24(21-28(27)34-4)16-18-29(31)30(26-20-22(2)13-14-23(26)3)36(32,33)25-11-8-7-9-12-25/h7-9,11-18,20-21H,5-6,10,19H2,1-4H3/b18-16+
InChIKeyMXCZEAQHWZOQCS-FBMGVBCBSA-N
XLogP6.32
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.65
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(benzenesulfonyl)-N-(4-butylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19212082
N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 4168796
(E)-N-(4-ethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide
CID 19211725
(E)-N-(2,3-dimethylphenyl)-3-(3-methoxy-4-propoxyphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide
CID 19212013
(E)-N-(benzenesulfonyl)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 19219589
(E)-N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 19212005
(E)-N-(benzenesulfonyl)-3-(4-ethoxy-3-methoxyphenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 19212038
(E)-3-(4-hexoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 134814022
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
3-(4-hexoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 3433146
(E)-N-(benzenesulfonyl)-3-(3-bromo-4-methoxyphenyl)-N-(4-butylphenyl)prop-2-enamide
CID 19211971
3-(4-hexoxy-3-methoxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 3271455

Frequently Asked Questions

What is the IUPAC name of (E)-N-(benzenesulfonyl)-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(benzenesulfonyl)-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide (CID 19211737) is (E)-N-(benzenesulfonyl)-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(benzenesulfonyl)-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(benzenesulfonyl)-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide is CCCCCOc1ccc(/C=C/C(=O)N(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of (E)-N-(benzenesulfonyl)-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide?
The InChIKey is MXCZEAQHWZOQCS-FBMGVBCBSA-N. The full InChI is InChI=1S/C29H33NO5S/c1-5-6-10-19-35-27-17-15-24(21-28(27)34-4)16-18-29(31)30(26-20-22(2)13-14-23(26)3)36(32,33)25-11-8-7-9-12-25/h7-9,11-18,20-21H,5-6,10,19H2,1-4H3/b18-16+.
What are the key properties of (E)-N-(benzenesulfonyl)-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide?
(E)-N-(benzenesulfonyl)-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide has a molecular weight of 507.65 g/mol, XLogP of 6.32, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(benzenesulfonyl)-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide is sourced from PubChem (CID 19211737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).