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

C23H28N2O5S — CID 15049704

IUPAC(E)-N-[4-(cycloheptylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc(O)c(O)c1)c1ccc(S(=O)(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C23H28N2O5S/c1-25(23(28)15-9-17-8-14-21(26)22(27)16-17)19-10-12-20(13-11-19)31(29,30)24-18-6-4-2-3-5-7-18/h8-16,18,24,26-27H,2-7H2,1H3/b15-9+
InChIKeySUSPKTRYLPUTGB-OQLLNIDSSA-N
MW444.55 g/mol
LogP3.78
Rot. Bonds6

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

(E)-N-[4-(cycloheptylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide (PubChem CID 15049704) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is (E)-N-[4-(cycloheptylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(cycloheptylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
PubChem CID15049704
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name(E)-N-[4-(cycloheptylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc(O)c(O)c1)c1ccc(S(=O)(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C23H28N2O5S/c1-25(23(28)15-9-17-8-14-21(26)22(27)16-17)19-10-12-20(13-11-19)31(29,30)24-18-6-4-2-3-5-7-18/h8-16,18,24,26-27H,2-7H2,1H3/b15-9+
InChIKeySUSPKTRYLPUTGB-OQLLNIDSSA-N
XLogP3.78
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.78
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
(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-(cyclohexylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
CID 15049703
(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
(E)-N-[4-(cycloheptylsulfamoyl)phenyl]-3-(4-hydroxyphenyl)-N-methylprop-2-enamide
CID 15049729
(E)-N-[4-(cycloheptylsulfamoyl)phenyl]-3-(3-fluoro-4-hydroxyphenyl)-N-methylprop-2-enamide
CID 15049730
(E)-3-(3,4-dihydroxyphenyl)-N-[4-(phenylsulfamoyl)phenyl]prop-2-enamide
CID 45269329

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(cycloheptylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[4-(cycloheptylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide (CID 15049704) is (E)-N-[4-(cycloheptylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(cycloheptylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(cycloheptylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide is CN(C(=O)/C=C/c1ccc(O)c(O)c1)c1ccc(S(=O)(=O)NC2CCCCCC2)cc1.
What is the InChIKey of (E)-N-[4-(cycloheptylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide?
The InChIKey is SUSPKTRYLPUTGB-OQLLNIDSSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-25(23(28)15-9-17-8-14-21(26)22(27)16-17)19-10-12-20(13-11-19)31(29,30)24-18-6-4-2-3-5-7-18/h8-16,18,24,26-27H,2-7H2,1H3/b15-9+.
What are the key properties of (E)-N-[4-(cycloheptylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide?
(E)-N-[4-(cycloheptylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide has a molecular weight of 444.55 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(cycloheptylsulfamoyl)phenyl]-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 15049704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).