(E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide

C24H21N3O5S — CID 1070943

IUPAC(E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C24H21N3O5S/c1-31-23-14-18(7-12-22(23)32-16-17-5-3-2-4-6-17)13-19(15-25)24(28)27-20-8-10-21(11-9-20)33(26,29)30/h2-14H,16H2,1H3,(H,27,28)(H2,26,29,30)/b19-13+
InChIKeyBMUCGRKANOCPCX-CPNJWEJPSA-N
MW463.52 g/mol
LogP3.47
Rot. Bonds8

About (E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide

(E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide (PubChem CID 1070943) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is (E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
PubChem CID1070943
Molecular FormulaC24H21N3O5S
Molecular Weight463.52 g/mol
Exact Mass463.12
IUPAC Name(E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C24H21N3O5S/c1-31-23-14-18(7-12-22(23)32-16-17-5-3-2-4-6-17)13-19(15-25)24(28)27-20-8-10-21(11-9-20)33(26,29)30/h2-14H,16H2,1H3,(H,27,28)(H2,26,29,30)/b19-13+
InChIKeyBMUCGRKANOCPCX-CPNJWEJPSA-N
XLogP3.47
TPSA131.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070945
(E)-2-cyano-3-(4-methoxy-3-methylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 24582767
3-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 94842961
(Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 92898706
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 2716628
2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1494362
2-cyano-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-N-phenylprop-2-enamide
CID 3278161
2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 3134933
methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenoxy]methyl]benzoate
CID 17268553
(E)-2-cyano-N-cyclohexyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 7784022
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-phenylprop-2-enamide
CID 99915300
(E)-2-cyano-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 6079925

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide (CID 1070943) is (E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccccc1.
What is the InChIKey of (E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide?
The InChIKey is BMUCGRKANOCPCX-CPNJWEJPSA-N. The full InChI is InChI=1S/C24H21N3O5S/c1-31-23-14-18(7-12-22(23)32-16-17-5-3-2-4-6-17)13-19(15-25)24(28)27-20-8-10-21(11-9-20)33(26,29)30/h2-14H,16H2,1H3,(H,27,28)(H2,26,29,30)/b19-13+.
What are the key properties of (E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide?
(E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide has a molecular weight of 463.52 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide is sourced from PubChem (CID 1070943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).