cyclohexyl 3-fluoro-4-methyl-5-sulfamoylbenzoate

C14H18FNO4S — CID 65381640

IUPACcyclohexyl 3-fluoro-4-methyl-5-sulfamoylbenzoate
SMILESCc1c(F)cc(C(=O)OC2CCCCC2)cc1S(N)(=O)=O
InChIInChI=1S/C14H18FNO4S/c1-9-12(15)7-10(8-13(9)21(16,18)19)14(17)20-11-5-3-2-4-6-11/h7-8,11H,2-6H2,1H3,(H2,16,18,19)
InChIKeyXNQULWGMXLKZFM-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.27
Rot. Bonds3

About cyclohexyl 3-fluoro-4-methyl-5-sulfamoylbenzoate

cyclohexyl 3-fluoro-4-methyl-5-sulfamoylbenzoate (PubChem CID 65381640) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is cyclohexyl 3-fluoro-4-methyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Namecyclohexyl 3-fluoro-4-methyl-5-sulfamoylbenzoate
PubChem CID65381640
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Namecyclohexyl 3-fluoro-4-methyl-5-sulfamoylbenzoate
SMILESCc1c(F)cc(C(=O)OC2CCCCC2)cc1S(N)(=O)=O
InChIInChI=1S/C14H18FNO4S/c1-9-12(15)7-10(8-13(9)21(16,18)19)14(17)20-11-5-3-2-4-6-11/h7-8,11H,2-6H2,1H3,(H2,16,18,19)
InChIKeyXNQULWGMXLKZFM-UHFFFAOYSA-N
XLogP2.27
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclohexyl 3-amino-5-fluoro-4-methylbenzoate
CID 61310617
cycloheptyl 3-amino-5-fluoro-4-methylbenzoate
CID 61310474
cyclopentyl 3-amino-5-fluoro-4-methylbenzoate
CID 61309816
cyclohexyl 4-bromo-3-sulfamoylbenzoate
CID 65381840
cyclopentyl 4-chloro-3-sulfamoylbenzoate
CID 65379832
cyclohexyl 3-(dimethylsulfamoyl)-4-fluorobenzoate
CID 52651787
(E)-3-(4-cyclohexyloxycarbonyl-2,6-difluorophenyl)prop-2-enoic acid
CID 169275766
cycloheptyl 4-methyl-5-sulfamoylthiophene-3-carboxylate
CID 79819218
4-methylpentyl 3-fluoro-4-methyl-5-sulfamoylbenzoate
CID 65381677
3-fluoro-2-methyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 65388971
cyclopentyl 3,5-diamino-4-tert-butylbenzoate
CID 20514746
3-cycloheptylsulfonyl-5-fluoro-4-methylbenzoic acid
CID 82927680

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 3-fluoro-4-methyl-5-sulfamoylbenzoate?
The IUPAC name of cyclohexyl 3-fluoro-4-methyl-5-sulfamoylbenzoate (CID 65381640) is cyclohexyl 3-fluoro-4-methyl-5-sulfamoylbenzoate.
What is the SMILES notation for cyclohexyl 3-fluoro-4-methyl-5-sulfamoylbenzoate?
The canonical SMILES for cyclohexyl 3-fluoro-4-methyl-5-sulfamoylbenzoate is Cc1c(F)cc(C(=O)OC2CCCCC2)cc1S(N)(=O)=O.
What is the InChIKey of cyclohexyl 3-fluoro-4-methyl-5-sulfamoylbenzoate?
The InChIKey is XNQULWGMXLKZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-9-12(15)7-10(8-13(9)21(16,18)19)14(17)20-11-5-3-2-4-6-11/h7-8,11H,2-6H2,1H3,(H2,16,18,19).
What are the key properties of cyclohexyl 3-fluoro-4-methyl-5-sulfamoylbenzoate?
cyclohexyl 3-fluoro-4-methyl-5-sulfamoylbenzoate has a molecular weight of 315.37 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3-fluoro-4-methyl-5-sulfamoylbenzoate is sourced from PubChem (CID 65381640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).