[(1S)-2-oxocyclohexyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate

C21H23NO5S — CID 9273491

IUPAC[(1S)-2-oxocyclohexyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)O[C@H]3CCCCC3=O)c2)cc1
InChIInChI=1S/C21H23NO5S/c1-15-10-12-17(13-11-15)22(2)28(25,26)18-7-5-6-16(14-18)21(24)27-20-9-4-3-8-19(20)23/h5-7,10-14,20H,3-4,8-9H2,1-2H3/t20-/m0/s1
InChIKeyBBUFUCVFXAMYTR-FQEVSTJZSA-N
MW401.48 g/mol
LogP3.49
Rot. Bonds5

About [(1S)-2-oxocyclohexyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate

[(1S)-2-oxocyclohexyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate (PubChem CID 9273491) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is [(1S)-2-oxocyclohexyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[(1S)-2-oxocyclohexyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
PubChem CID9273491
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name[(1S)-2-oxocyclohexyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)O[C@H]3CCCCC3=O)c2)cc1
InChIInChI=1S/C21H23NO5S/c1-15-10-12-17(13-11-15)22(2)28(25,26)18-7-5-6-16(14-18)21(24)27-20-9-4-3-8-19(20)23/h5-7,10-14,20H,3-4,8-9H2,1-2H3/t20-/m0/s1
InChIKeyBBUFUCVFXAMYTR-FQEVSTJZSA-N
XLogP3.49
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-2-oxocyclohexyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2086538
[(1S)-2-oxocyclohexyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2086537
methyl 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 9273487
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2604741
(4-methylphenyl)methyl 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577471
[(1S)-2-oxocyclohexyl] 3-(benzylsulfamoyl)benzoate
CID 2380279
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2604552
(2-oxooxolan-3-yl) 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 42899889
(2-oxocyclohexyl) 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 3878096
(4-chlorophenyl) 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2667235
N-methyl-3-[methyl-(4-methylphenyl)sulfamoyl]-N-phenylbenzamide
CID 26536520
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2604446

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxocyclohexyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [(1S)-2-oxocyclohexyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate (CID 9273491) is [(1S)-2-oxocyclohexyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [(1S)-2-oxocyclohexyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [(1S)-2-oxocyclohexyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate is Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)O[C@H]3CCCCC3=O)c2)cc1.
What is the InChIKey of [(1S)-2-oxocyclohexyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The InChIKey is BBUFUCVFXAMYTR-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-15-10-12-17(13-11-15)22(2)28(25,26)18-7-5-6-16(14-18)21(24)27-20-9-4-3-8-19(20)23/h5-7,10-14,20H,3-4,8-9H2,1-2H3/t20-/m0/s1.
What are the key properties of [(1S)-2-oxocyclohexyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
[(1S)-2-oxocyclohexyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate has a molecular weight of 401.48 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-oxocyclohexyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 9273491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).