(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide

C20H21NO5S — CID 18081064

IUPAC(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide
SMILESC=CCOc1ccc(/C=C/C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1OC
InChIInChI=1S/C20H21NO5S/c1-4-13-26-18-11-5-15(14-19(18)25-2)6-12-20(22)21-16-7-9-17(10-8-16)27(3,23)24/h4-12,14H,1,13H2,2-3H3,(H,21,22)/b12-6+
InChIKeySIUOBJSTMQAVRL-WUXMJOGZSA-N
MW387.46 g/mol
LogP3.32
Rot. Bonds8

About (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide

(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide (PubChem CID 18081064) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide
PubChem CID18081064
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide
SMILESC=CCOc1ccc(/C=C/C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1OC
InChIInChI=1S/C20H21NO5S/c1-4-13-26-18-11-5-15(14-19(18)25-2)6-12-20(22)21-16-7-9-17(10-8-16)27(3,23)24/h4-12,14H,1,13H2,2-3H3,(H,21,22)/b12-6+
InChIKeySIUOBJSTMQAVRL-WUXMJOGZSA-N
XLogP3.32
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-(2-methoxyethoxy)phenyl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 46461482
(E)-N-(3,5-dimethoxyphenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 9096622
(E)-N-(3-acetamidophenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 26103193
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]prop-2-enamide
CID 9106866
methyl 2-[[4-[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]acetate
CID 34073243
(E)-N-(3-methoxyphenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 26914384
(E)-N-(4-aminophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 28854464
3-(3,4-dimethoxyphenyl)-N-[4-(dimethylsulfamoyl)phenyl]prop-2-enamide
CID 1179409
1-(4-fluorophenyl)-3-[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]amino]thiourea
CID 9469345
(E)-N-[4-(diethylsulfamoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2330150
4-[2-methoxy-4-[(E)-3-[4-[[(E)-3-[3-methoxy-4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]amino]anilino]-3-oxoprop-1-enyl]phenoxy]butyl prop-2-enoate
CID 58444525
(E)-N-(4-ethoxy-3-methoxyphenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide
CID 9102469

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide (CID 18081064) is (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide is C=CCOc1ccc(/C=C/C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1OC.
What is the InChIKey of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide?
The InChIKey is SIUOBJSTMQAVRL-WUXMJOGZSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-4-13-26-18-11-5-15(14-19(18)25-2)6-12-20(22)21-16-7-9-17(10-8-16)27(3,23)24/h4-12,14H,1,13H2,2-3H3,(H,21,22)/b12-6+.
What are the key properties of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide?
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide has a molecular weight of 387.46 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 18081064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).