[(1S)-2-oxocyclohexyl] 4-[methyl(phenyl)sulfamoyl]benzoate

C20H21NO5S — CID 2086537

IUPAC[(1S)-2-oxocyclohexyl] 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)O[C@H]2CCCCC2=O)cc1
InChIInChI=1S/C20H21NO5S/c1-21(16-7-3-2-4-8-16)27(24,25)17-13-11-15(12-14-17)20(23)26-19-10-6-5-9-18(19)22/h2-4,7-8,11-14,19H,5-6,9-10H2,1H3/t19-/m0/s1
InChIKeyZYLVUCSOBKZJFZ-IBGZPJMESA-N
MW387.46 g/mol
LogP3.18
Rot. Bonds5

About [(1S)-2-oxocyclohexyl] 4-[methyl(phenyl)sulfamoyl]benzoate

[(1S)-2-oxocyclohexyl] 4-[methyl(phenyl)sulfamoyl]benzoate (PubChem CID 2086537) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is [(1S)-2-oxocyclohexyl] 4-[methyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[(1S)-2-oxocyclohexyl] 4-[methyl(phenyl)sulfamoyl]benzoate
PubChem CID2086537
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name[(1S)-2-oxocyclohexyl] 4-[methyl(phenyl)sulfamoyl]benzoate
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)O[C@H]2CCCCC2=O)cc1
InChIInChI=1S/C20H21NO5S/c1-21(16-7-3-2-4-8-16)27(24,25)17-13-11-15(12-14-17)20(23)26-19-10-6-5-9-18(19)22/h2-4,7-8,11-14,19H,5-6,9-10H2,1H3/t19-/m0/s1
InChIKeyZYLVUCSOBKZJFZ-IBGZPJMESA-N
XLogP3.18
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-2-oxocyclohexyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2086538
(2-oxocyclohexyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 3878096
[(1S)-2-oxocyclopentyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2678270
[(1S)-2-oxocyclohexyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 9273491
(2-oxocycloheptyl) benzoate
CID 12723134
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2599059
(2-oxooxolan-3-yl) 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 42899889
N-cyclohexyl-N-ethyl-4-[methyl(phenyl)sulfamoyl]benzamide
CID 24632491
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 7440122
(1-methyl-10-oxo-azacycloheptadec-9-yl) 4-[hydroxy(oxido)amino]benzoate
CID 21139974
[(1R)-2-oxocyclohexyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2404125
[(1S)-2-oxocyclohexyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878762

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxocyclohexyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [(1S)-2-oxocyclohexyl] 4-[methyl(phenyl)sulfamoyl]benzoate (CID 2086537) is [(1S)-2-oxocyclohexyl] 4-[methyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [(1S)-2-oxocyclohexyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [(1S)-2-oxocyclohexyl] 4-[methyl(phenyl)sulfamoyl]benzoate is CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)O[C@H]2CCCCC2=O)cc1.
What is the InChIKey of [(1S)-2-oxocyclohexyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
The InChIKey is ZYLVUCSOBKZJFZ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21NO5S/c1-21(16-7-3-2-4-8-16)27(24,25)17-13-11-15(12-14-17)20(23)26-19-10-6-5-9-18(19)22/h2-4,7-8,11-14,19H,5-6,9-10H2,1H3/t19-/m0/s1.
What are the key properties of [(1S)-2-oxocyclohexyl] 4-[methyl(phenyl)sulfamoyl]benzoate?
[(1S)-2-oxocyclohexyl] 4-[methyl(phenyl)sulfamoyl]benzoate has a molecular weight of 387.46 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-oxocyclohexyl] 4-[methyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2086537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).