[(1S)-2-oxocyclohexyl] 4-chloro-3-(methylsulfamoyl)benzoate

C14H16ClNO5S — CID 9331816

IUPAC[(1S)-2-oxocyclohexyl] 4-chloro-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)O[C@H]2CCCCC2=O)ccc1Cl
InChIInChI=1S/C14H16ClNO5S/c1-16-22(19,20)13-8-9(6-7-10(13)15)14(18)21-12-5-3-2-4-11(12)17/h6-8,12,16H,2-5H2,1H3/t12-/m0/s1
InChIKeyOWNOKZKUEZIICB-LBPRGKRZSA-N
MW345.80 g/mol
LogP1.92
Rot. Bonds4

About [(1S)-2-oxocyclohexyl] 4-chloro-3-(methylsulfamoyl)benzoate

[(1S)-2-oxocyclohexyl] 4-chloro-3-(methylsulfamoyl)benzoate (PubChem CID 9331816) has the molecular formula C14H16ClNO5S and a molecular weight of 345.80 g/mol. Its IUPAC name is [(1S)-2-oxocyclohexyl] 4-chloro-3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(1S)-2-oxocyclohexyl] 4-chloro-3-(methylsulfamoyl)benzoate
PubChem CID9331816
Molecular FormulaC14H16ClNO5S
Molecular Weight345.80 g/mol
Exact Mass345.04
IUPAC Name[(1S)-2-oxocyclohexyl] 4-chloro-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)O[C@H]2CCCCC2=O)ccc1Cl
InChIInChI=1S/C14H16ClNO5S/c1-16-22(19,20)13-8-9(6-7-10(13)15)14(18)21-12-5-3-2-4-11(12)17/h6-8,12,16H,2-5H2,1H3/t12-/m0/s1
InChIKeyOWNOKZKUEZIICB-LBPRGKRZSA-N
XLogP1.92
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S)-2-oxocyclohexyl] 4-chloro-3-(methylsulfamoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-oxocyclohexyl) 3-amino-4-chlorobenzoate
CID 42915148
4-chloro-N-cyclopentyl-3-(methylsulfamoyl)benzamide
CID 9213864
oxolan-2-ylmethyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 42915424
methyl 4-chloro-3-(cyclopentylsulfamoyl)benzoate
CID 35294285
4-chloro-N-cyclopropyl-3-(methylsulfamoyl)benzamide
CID 9165471
[(1S)-2-oxocyclohexyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878762
4-chloro-N-methyl-3-(methylsulfamoyl)benzamide
CID 19394
[2-(methylamino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823641
cyanomethyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 9331722
[(1R)-2-oxocyclohexyl] 3-methoxybenzoate
CID 40842759
5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N-methylbenzenesulfonamide
CID 9294647
cyclopentyl 4-chloro-3-sulfamoylbenzoate
CID 65379832

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxocyclohexyl] 4-chloro-3-(methylsulfamoyl)benzoate?
The IUPAC name of [(1S)-2-oxocyclohexyl] 4-chloro-3-(methylsulfamoyl)benzoate (CID 9331816) is [(1S)-2-oxocyclohexyl] 4-chloro-3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [(1S)-2-oxocyclohexyl] 4-chloro-3-(methylsulfamoyl)benzoate?
The canonical SMILES for [(1S)-2-oxocyclohexyl] 4-chloro-3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cc(C(=O)O[C@H]2CCCCC2=O)ccc1Cl.
What is the InChIKey of [(1S)-2-oxocyclohexyl] 4-chloro-3-(methylsulfamoyl)benzoate?
The InChIKey is OWNOKZKUEZIICB-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16ClNO5S/c1-16-22(19,20)13-8-9(6-7-10(13)15)14(18)21-12-5-3-2-4-11(12)17/h6-8,12,16H,2-5H2,1H3/t12-/m0/s1.
What are the key properties of [(1S)-2-oxocyclohexyl] 4-chloro-3-(methylsulfamoyl)benzoate?
[(1S)-2-oxocyclohexyl] 4-chloro-3-(methylsulfamoyl)benzoate has a molecular weight of 345.80 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-oxocyclohexyl] 4-chloro-3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 9331816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).