(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide

C16H13N3O5S — CID 71578570

IUPAC(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H13N3O5S/c17-9-11(7-10-1-6-14(20)15(21)8-10)16(22)19-12-2-4-13(5-3-12)25(18,23)24/h1-8,20-21H,(H,19,22)(H2,18,23,24)/b11-7+
InChIKeySNMPAPSBGBKXIB-YRNVUSSQSA-N
MW359.36 g/mol
LogP1.29
Rot. Bonds4

About (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide

(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide (PubChem CID 71578570) has the molecular formula C16H13N3O5S and a molecular weight of 359.36 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
PubChem CID71578570
Molecular FormulaC16H13N3O5S
Molecular Weight359.36 g/mol
Exact Mass359.06
IUPAC Name(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
SMILESN#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H13N3O5S/c17-9-11(7-10-1-6-14(20)15(21)8-10)16(22)19-12-2-4-13(5-3-12)25(18,23)24/h1-8,20-21H,(H,19,22)(H2,18,23,24)/b11-7+
InChIKeySNMPAPSBGBKXIB-YRNVUSSQSA-N
XLogP1.29
TPSA153.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

AG 494
CID 5328771
(2E)-2-cyano-3-(4-methoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 17371280
(E)-2-cyano-3-(4-hydroxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 17371576
(E)-N-[4-[(3-chloro-4-fluoro-phenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 86573035
(E)-N-[4-[(3-bromo-4-fluoro-phenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 86573042
(E)-3-(3,4-dihydroxyphenyl)-N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]prop-2-enamide
CID 86573851
(E)-N-[4-[(3,4-difluorophenyl)sulfamoyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 86573884
(E)-3-(3,4-dihydroxyphenyl)-N-[4-[(4-fluorophenyl)methylsulfamoyl]phenyl]prop-2-enamide
CID 86573886
(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070928
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 5765789
(E)-N-[4-(cyclopentylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
CID 15049702
(E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
CID 15049703

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide (CID 71578570) is (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide is N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide?
The InChIKey is SNMPAPSBGBKXIB-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H13N3O5S/c17-9-11(7-10-1-6-14(20)15(21)8-10)16(22)19-12-2-4-13(5-3-12)25(18,23)24/h1-8,20-21H,(H,19,22)(H2,18,23,24)/b11-7+.
What are the key properties of (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide?
(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide has a molecular weight of 359.36 g/mol, XLogP of 1.29, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide is sourced from PubChem (CID 71578570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).