[2-(4-cyclohexylphenyl)-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate

C28H29NO6S — CID 25036126

IUPAC[2-(4-cyclohexylphenyl)-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C28H29NO6S/c30-26-16-15-24(36(33,34)29-18-20-7-3-1-4-8-20)17-25(26)28(32)35-19-27(31)23-13-11-22(12-14-23)21-9-5-2-6-10-21/h1,3-4,7-8,11-17,21,29-30H,2,5-6,9-10,18-19H2
InChIKeyKDEFDHZZSGAFCP-UHFFFAOYSA-N
MW507.61 g/mol
LogP4.96
Rot. Bonds9

About [2-(4-cyclohexylphenyl)-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate

[2-(4-cyclohexylphenyl)-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate (PubChem CID 25036126) has the molecular formula C28H29NO6S and a molecular weight of 507.61 g/mol. Its IUPAC name is [2-(4-cyclohexylphenyl)-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate
PubChem CID25036126
Molecular FormulaC28H29NO6S
Molecular Weight507.61 g/mol
Exact Mass507.17
IUPAC Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C28H29NO6S/c30-26-16-15-24(36(33,34)29-18-20-7-3-1-4-8-20)17-25(26)28(32)35-19-27(31)23-13-11-22(12-14-23)21-9-5-2-6-10-21/h1,3-4,7-8,11-17,21,29-30H,2,5-6,9-10,18-19H2
InChIKeyKDEFDHZZSGAFCP-UHFFFAOYSA-N
XLogP4.96
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate?
The IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate (CID 25036126) is [2-(4-cyclohexylphenyl)-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate.
What is the SMILES notation for [2-(4-cyclohexylphenyl)-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate?
The canonical SMILES for [2-(4-cyclohexylphenyl)-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate is O=C(COC(=O)c1cc(S(=O)(=O)NCc2ccccc2)ccc1O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of [2-(4-cyclohexylphenyl)-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate?
The InChIKey is KDEFDHZZSGAFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO6S/c30-26-16-15-24(36(33,34)29-18-20-7-3-1-4-8-20)17-25(26)28(32)35-19-27(31)23-13-11-22(12-14-23)21-9-5-2-6-10-21/h1,3-4,7-8,11-17,21,29-30H,2,5-6,9-10,18-19H2.
What are the key properties of [2-(4-cyclohexylphenyl)-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate?
[2-(4-cyclohexylphenyl)-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate has a molecular weight of 507.61 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclohexylphenyl)-2-oxoethyl] 5-(benzylsulfamoyl)-2-hydroxybenzoate is sourced from PubChem (CID 25036126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).