(E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide

C22H26N2O5S — CID 15049703

IUPAC(E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc(O)c(O)c1)c1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChIInChI=1S/C22H26N2O5S/c1-24(22(27)14-8-16-7-13-20(25)21(26)15-16)18-9-11-19(12-10-18)30(28,29)23-17-5-3-2-4-6-17/h7-15,17,23,25-26H,2-6H2,1H3/b14-8+
InChIKeyWXJDYMMHKRVPQQ-RIYZIHGNSA-N
MW430.53 g/mol
LogP3.38
Rot. Bonds6

About (E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide

(E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide (PubChem CID 15049703) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is (E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
PubChem CID15049703
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name(E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc(O)c(O)c1)c1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChIInChI=1S/C22H26N2O5S/c1-24(22(27)14-8-16-7-13-20(25)21(26)15-16)18-9-11-19(12-10-18)30(28,29)23-17-5-3-2-4-6-17/h7-15,17,23,25-26H,2-6H2,1H3/b14-8+
InChIKeyWXJDYMMHKRVPQQ-RIYZIHGNSA-N
XLogP3.38
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 71578570
(E)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 164617978
N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3,4-dihydroxyphenyl)propanamide
CID 164621180
(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)-N-[4-(cyclopentylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
CID 15049702
(E)-N-[4-(cycloheptylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
CID 15049704
(E)-N-[4-(2,3-dihydro-1H-inden-2-ylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
CID 15049705
(E)-N-[4-(2,3-dihydro-1H-inden-1-ylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
CID 15049707

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide (CID 15049703) is (E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide is CN(C(=O)/C=C/c1ccc(O)c(O)c1)c1ccc(S(=O)(=O)NC2CCCCC2)cc1.
What is the InChIKey of (E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide?
The InChIKey is WXJDYMMHKRVPQQ-RIYZIHGNSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-24(22(27)14-8-16-7-13-20(25)21(26)15-16)18-9-11-19(12-10-18)30(28,29)23-17-5-3-2-4-6-17/h7-15,17,23,25-26H,2-6H2,1H3/b14-8+.
What are the key properties of (E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide?
(E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide has a molecular weight of 430.53 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 15049703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).