methyl 2-[3-(4-chlorocyclohexyl)-2-sulfamoylphenyl]-4-oxobutanoate

C17H22ClNO5S — CID 174551321

IUPACmethyl 2-[3-(4-chlorocyclohexyl)-2-sulfamoylphenyl]-4-oxobutanoate
SMILESCOC(=O)C(CC=O)c1cccc(C2CCC(Cl)CC2)c1S(N)(=O)=O
InChIInChI=1S/C17H22ClNO5S/c1-24-17(21)15(9-10-20)14-4-2-3-13(16(14)25(19,22)23)11-5-7-12(18)8-6-11/h2-4,10-12,15H,5-9H2,1H3,(H2,19,22,23)
InChIKeyXGAJDTQSPMJSNH-UHFFFAOYSA-N
MW387.89 g/mol
LogP2.44
Rot. Bonds6

About methyl 2-[3-(4-chlorocyclohexyl)-2-sulfamoylphenyl]-4-oxobutanoate

methyl 2-[3-(4-chlorocyclohexyl)-2-sulfamoylphenyl]-4-oxobutanoate (PubChem CID 174551321) has the molecular formula C17H22ClNO5S and a molecular weight of 387.89 g/mol. Its IUPAC name is methyl 2-[3-(4-chlorocyclohexyl)-2-sulfamoylphenyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[3-(4-chlorocyclohexyl)-2-sulfamoylphenyl]-4-oxobutanoate
PubChem CID174551321
Molecular FormulaC17H22ClNO5S
Molecular Weight387.89 g/mol
Exact Mass387.09
IUPAC Namemethyl 2-[3-(4-chlorocyclohexyl)-2-sulfamoylphenyl]-4-oxobutanoate
SMILESCOC(=O)C(CC=O)c1cccc(C2CCC(Cl)CC2)c1S(N)(=O)=O
InChIInChI=1S/C17H22ClNO5S/c1-24-17(21)15(9-10-20)14-4-2-3-13(16(14)25(19,22)23)11-5-7-12(18)8-6-11/h2-4,10-12,15H,5-9H2,1H3,(H2,19,22,23)
InChIKeyXGAJDTQSPMJSNH-UHFFFAOYSA-N
XLogP2.44
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-chlorocyclohexyl)-2-sulfamoylphenyl]-4-oxobutanoate?
The IUPAC name of methyl 2-[3-(4-chlorocyclohexyl)-2-sulfamoylphenyl]-4-oxobutanoate (CID 174551321) is methyl 2-[3-(4-chlorocyclohexyl)-2-sulfamoylphenyl]-4-oxobutanoate.
What is the SMILES notation for methyl 2-[3-(4-chlorocyclohexyl)-2-sulfamoylphenyl]-4-oxobutanoate?
The canonical SMILES for methyl 2-[3-(4-chlorocyclohexyl)-2-sulfamoylphenyl]-4-oxobutanoate is COC(=O)C(CC=O)c1cccc(C2CCC(Cl)CC2)c1S(N)(=O)=O.
What is the InChIKey of methyl 2-[3-(4-chlorocyclohexyl)-2-sulfamoylphenyl]-4-oxobutanoate?
The InChIKey is XGAJDTQSPMJSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO5S/c1-24-17(21)15(9-10-20)14-4-2-3-13(16(14)25(19,22)23)11-5-7-12(18)8-6-11/h2-4,10-12,15H,5-9H2,1H3,(H2,19,22,23).
What are the key properties of methyl 2-[3-(4-chlorocyclohexyl)-2-sulfamoylphenyl]-4-oxobutanoate?
methyl 2-[3-(4-chlorocyclohexyl)-2-sulfamoylphenyl]-4-oxobutanoate has a molecular weight of 387.89 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-chlorocyclohexyl)-2-sulfamoylphenyl]-4-oxobutanoate is sourced from PubChem (CID 174551321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).