(E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(3-fluoro-4-hydroxyphenyl)prop-2-enamide

C21H23FN2O4S — CID 22918944

IUPAC(E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(3-fluoro-4-hydroxyphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)c(F)c1)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChIInChI=1S/C21H23FN2O4S/c22-19-14-15(6-12-20(19)25)7-13-21(26)23-16-8-10-18(11-9-16)29(27,28)24-17-4-2-1-3-5-17/h6-14,17,24-25H,1-5H2,(H,23,26)/b13-7+
InChIKeyBQOCZTDTLGITPD-NTUHNPAUSA-N
MW418.49 g/mol
LogP3.79
Rot. Bonds6

About (E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(3-fluoro-4-hydroxyphenyl)prop-2-enamide

(E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(3-fluoro-4-hydroxyphenyl)prop-2-enamide (PubChem CID 22918944) has the molecular formula C21H23FN2O4S and a molecular weight of 418.49 g/mol. Its IUPAC name is (E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(3-fluoro-4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(3-fluoro-4-hydroxyphenyl)prop-2-enamide
PubChem CID22918944
Molecular FormulaC21H23FN2O4S
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC Name(E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(3-fluoro-4-hydroxyphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(O)c(F)c1)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChIInChI=1S/C21H23FN2O4S/c22-19-14-15(6-12-20(19)25)7-13-21(26)23-16-8-10-18(11-9-16)29(27,28)24-17-4-2-1-3-5-17/h6-14,17,24-25H,1-5H2,(H,23,26)/b13-7+
InChIKeyBQOCZTDTLGITPD-NTUHNPAUSA-N
XLogP3.79
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(3-fluoro-4-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(3-fluoro-4-hydroxyphenyl)prop-2-enamide (CID 22918944) is (E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(3-fluoro-4-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(3-fluoro-4-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(3-fluoro-4-hydroxyphenyl)prop-2-enamide is O=C(/C=C/c1ccc(O)c(F)c1)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1.
What is the InChIKey of (E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(3-fluoro-4-hydroxyphenyl)prop-2-enamide?
The InChIKey is BQOCZTDTLGITPD-NTUHNPAUSA-N. The full InChI is InChI=1S/C21H23FN2O4S/c22-19-14-15(6-12-20(19)25)7-13-21(26)23-16-8-10-18(11-9-16)29(27,28)24-17-4-2-1-3-5-17/h6-14,17,24-25H,1-5H2,(H,23,26)/b13-7+.
What are the key properties of (E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(3-fluoro-4-hydroxyphenyl)prop-2-enamide?
(E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(3-fluoro-4-hydroxyphenyl)prop-2-enamide has a molecular weight of 418.49 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(cyclohexylsulfamoyl)phenyl]-3-(3-fluoro-4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 22918944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).