(2-methylcyclohexyl) 4-chloro-3-sulfamoylbenzoate

C14H18ClNO4S — CID 65379844

IUPAC(2-methylcyclohexyl) 4-chloro-3-sulfamoylbenzoate
SMILESCC1CCCCC1OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C14H18ClNO4S/c1-9-4-2-3-5-12(9)20-14(17)10-6-7-11(15)13(8-10)21(16,18)19/h6-9,12H,2-5H2,1H3,(H2,16,18,19)
InChIKeyUZCIXLKNFQPOOI-UHFFFAOYSA-N
MW331.82 g/mol
LogP2.72
Rot. Bonds3

About (2-methylcyclohexyl) 4-chloro-3-sulfamoylbenzoate

(2-methylcyclohexyl) 4-chloro-3-sulfamoylbenzoate (PubChem CID 65379844) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is (2-methylcyclohexyl) 4-chloro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name(2-methylcyclohexyl) 4-chloro-3-sulfamoylbenzoate
PubChem CID65379844
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name(2-methylcyclohexyl) 4-chloro-3-sulfamoylbenzoate
SMILESCC1CCCCC1OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIInChI=1S/C14H18ClNO4S/c1-9-4-2-3-5-12(9)20-14(17)10-6-7-11(15)13(8-10)21(16,18)19/h6-9,12H,2-5H2,1H3,(H2,16,18,19)
InChIKeyUZCIXLKNFQPOOI-UHFFFAOYSA-N
XLogP2.72
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methylcyclohexyl) 4-methyl-3-sulfamoylbenzoate
CID 65380249
cyclopentyl 4-chloro-3-sulfamoylbenzoate
CID 65379832
ethyl 4-chloro-3-sulfamoylbenzoate
CID 15938945
[2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2565326
propan-2-yl 4-chloro-3-sulfamoylbenzoate
CID 46638407
2-chloro-5-(2-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 60637659
(2-methylcyclohexyl) 5-bromo-4-sulfamoylfuran-2-carboxylate
CID 65382680
(2-methylcyclohexyl) 6-chloropyridine-3-carboxylate
CID 60715692
[(2S)-oxolan-2-yl]methyl 4-chloro-3-sulfamoylbenzoate
CID 39902965
methyl 4-chloro-3-(cyclopentylsulfamoyl)benzoate
CID 35294285
cyclohexyl 4-bromo-3-sulfamoylbenzoate
CID 65381840
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2615168

Frequently Asked Questions

What is the IUPAC name of (2-methylcyclohexyl) 4-chloro-3-sulfamoylbenzoate?
The IUPAC name of (2-methylcyclohexyl) 4-chloro-3-sulfamoylbenzoate (CID 65379844) is (2-methylcyclohexyl) 4-chloro-3-sulfamoylbenzoate.
What is the SMILES notation for (2-methylcyclohexyl) 4-chloro-3-sulfamoylbenzoate?
The canonical SMILES for (2-methylcyclohexyl) 4-chloro-3-sulfamoylbenzoate is CC1CCCCC1OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1.
What is the InChIKey of (2-methylcyclohexyl) 4-chloro-3-sulfamoylbenzoate?
The InChIKey is UZCIXLKNFQPOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-9-4-2-3-5-12(9)20-14(17)10-6-7-11(15)13(8-10)21(16,18)19/h6-9,12H,2-5H2,1H3,(H2,16,18,19).
What are the key properties of (2-methylcyclohexyl) 4-chloro-3-sulfamoylbenzoate?
(2-methylcyclohexyl) 4-chloro-3-sulfamoylbenzoate has a molecular weight of 331.82 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylcyclohexyl) 4-chloro-3-sulfamoylbenzoate is sourced from PubChem (CID 65379844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).