(E)-3-(3,4-dimethoxyphenyl)-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)prop-2-enamide

C22H26N2O6S — CID 6089454

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1OC
InChIInChI=1S/C22H26N2O6S/c1-16-4-7-18(31(26,27)24-10-12-30-13-11-24)15-19(16)23-22(25)9-6-17-5-8-20(28-2)21(14-17)29-3/h4-9,14-15H,10-13H2,1-3H3,(H,23,25)/b9-6+
InChIKeyFVCXXEQAENEVOX-RMKNXTFCSA-N
MW446.53 g/mol
LogP2.69
Rot. Bonds7

About (E)-3-(3,4-dimethoxyphenyl)-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)prop-2-enamide (PubChem CID 6089454) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)prop-2-enamide
PubChem CID6089454
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1OC
InChIInChI=1S/C22H26N2O6S/c1-16-4-7-18(31(26,27)24-10-12-30-13-11-24)15-19(16)23-22(25)9-6-17-5-8-20(28-2)21(14-17)29-3/h4-9,14-15H,10-13H2,1-3H3,(H,23,25)/b9-6+
InChIKeyFVCXXEQAENEVOX-RMKNXTFCSA-N
XLogP2.69
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.69
H-Bond Donors ≤ 51
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-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 26848715
(E)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-3-phenylprop-2-enamide
CID 7733249
(E)-N-(5-fluoro-2-methylphenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2683636
(E)-N-(5-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2485069
(Z)-N-(4-morpholin-4-ylsulfonylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2330677
(E)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 2679093
(E)-N-(2,4-dimethylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2600144
3-(4-methylphenyl)-N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 4620273
N-(3,5-dimethylphenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 71903951
(E)-N-(2-tert-butylphenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2117973
(E)-3-(4-fluorophenyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 30393885
N-(2-ethylphenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 4800980

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)prop-2-enamide (CID 6089454) is (E)-3-(3,4-dimethoxyphenyl)-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is FVCXXEQAENEVOX-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-16-4-7-18(31(26,27)24-10-12-30-13-11-24)15-19(16)23-22(25)9-6-17-5-8-20(28-2)21(14-17)29-3/h4-9,14-15H,10-13H2,1-3H3,(H,23,25)/b9-6+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 446.53 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 6089454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).