[(1S)-2-oxocyclohexyl] 2-chloro-5-(dimethylsulfamoyl)benzoate

C15H18ClNO5S — CID 7878762

IUPAC[(1S)-2-oxocyclohexyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@H]2CCCCC2=O)c1
InChIInChI=1S/C15H18ClNO5S/c1-17(2)23(20,21)10-7-8-12(16)11(9-10)15(19)22-14-6-4-3-5-13(14)18/h7-9,14H,3-6H2,1-2H3/t14-/m0/s1
InChIKeyIHKGGDLBLKRBCZ-AWEZNQCLSA-N
MW359.83 g/mol
LogP2.26
Rot. Bonds4

About [(1S)-2-oxocyclohexyl] 2-chloro-5-(dimethylsulfamoyl)benzoate

[(1S)-2-oxocyclohexyl] 2-chloro-5-(dimethylsulfamoyl)benzoate (PubChem CID 7878762) has the molecular formula C15H18ClNO5S and a molecular weight of 359.83 g/mol. Its IUPAC name is [(1S)-2-oxocyclohexyl] 2-chloro-5-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(1S)-2-oxocyclohexyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
PubChem CID7878762
Molecular FormulaC15H18ClNO5S
Molecular Weight359.83 g/mol
Exact Mass359.06
IUPAC Name[(1S)-2-oxocyclohexyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@H]2CCCCC2=O)c1
InChIInChI=1S/C15H18ClNO5S/c1-17(2)23(20,21)10-7-8-12(16)11(9-10)15(19)22-14-6-4-3-5-13(14)18/h7-9,14H,3-6H2,1-2H3/t14-/m0/s1
InChIKeyIHKGGDLBLKRBCZ-AWEZNQCLSA-N
XLogP2.26
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-2-oxocyclopentyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2679723
[(1R)-2-oxocyclohexyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 7902202
(2-oxocyclohexyl) 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 4044670
2-chloro-N-cyclopentyl-5-(dimethylsulfamoyl)benzamide
CID 26413035
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878742
(2-oxocyclohexyl) 3-amino-4-chlorobenzoate
CID 42915148
2-chloro-5-(dimethylsulfamoyl)benzoic acid
CID 2324784
[(3S)-2-oxooxolan-3-yl] 2-chloro-5-methylsulfonylbenzoate
CID 2502939
2-chloro-N-(cyclohexylmethyl)-5-(dimethylsulfamoyl)-N-methylbenzamide
CID 36520929
[(1S)-2-oxocyclohexyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2086537
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 31634620
[(1S)-2-oxocyclopentyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2676935

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxocyclohexyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The IUPAC name of [(1S)-2-oxocyclohexyl] 2-chloro-5-(dimethylsulfamoyl)benzoate (CID 7878762) is [(1S)-2-oxocyclohexyl] 2-chloro-5-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [(1S)-2-oxocyclohexyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [(1S)-2-oxocyclohexyl] 2-chloro-5-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)O[C@H]2CCCCC2=O)c1.
What is the InChIKey of [(1S)-2-oxocyclohexyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The InChIKey is IHKGGDLBLKRBCZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H18ClNO5S/c1-17(2)23(20,21)10-7-8-12(16)11(9-10)15(19)22-14-6-4-3-5-13(14)18/h7-9,14H,3-6H2,1-2H3/t14-/m0/s1.
What are the key properties of [(1S)-2-oxocyclohexyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
[(1S)-2-oxocyclohexyl] 2-chloro-5-(dimethylsulfamoyl)benzoate has a molecular weight of 359.83 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-oxocyclohexyl] 2-chloro-5-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 7878762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).