cyclohexyl 4-bromo-3-sulfamoylbenzoate

C13H16BrNO4S — CID 65381840

IUPACcyclohexyl 4-bromo-3-sulfamoylbenzoate
SMILESNS(=O)(=O)c1cc(C(=O)OC2CCCCC2)ccc1Br
InChIInChI=1S/C13H16BrNO4S/c14-11-7-6-9(8-12(11)20(15,17)18)13(16)19-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H2,15,17,18)
InChIKeyYAVFLJJPASFPEI-UHFFFAOYSA-N
MW362.25 g/mol
LogP2.59
Rot. Bonds3

About cyclohexyl 4-bromo-3-sulfamoylbenzoate

cyclohexyl 4-bromo-3-sulfamoylbenzoate (PubChem CID 65381840) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is cyclohexyl 4-bromo-3-sulfamoylbenzoate.

Molecular Properties

Compound Namecyclohexyl 4-bromo-3-sulfamoylbenzoate
PubChem CID65381840
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Namecyclohexyl 4-bromo-3-sulfamoylbenzoate
SMILESNS(=O)(=O)c1cc(C(=O)OC2CCCCC2)ccc1Br
InChIInChI=1S/C13H16BrNO4S/c14-11-7-6-9(8-12(11)20(15,17)18)13(16)19-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H2,15,17,18)
InChIKeyYAVFLJJPASFPEI-UHFFFAOYSA-N
XLogP2.59
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopentyl 4-chloro-3-sulfamoylbenzoate
CID 65379832
CID 87698819
CID 87698819
cyclohexyl 3-fluoro-4-methyl-5-sulfamoylbenzoate
CID 65381640
sodium;2,5-bis(cyclohexyloxycarbonyl)benzenesulfonic acid;hydride
CID 173139352
cyclohexyl 3-bromobenzoate
CID 59510745
cyclohexyl 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 8764324
cyclohexyl 3-(dimethylsulfamoyl)-4-fluorobenzoate
CID 52651787
cyclopentyl 3-chlorosulfonyl-4-ethylbenzoate
CID 65397532
cyclohexyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 55335058
propyl 4-bromo-3-sulfamoylbenzoate
CID 60768976
cyclobutyl 3-chlorosulfonyl-4-fluorobenzoate
CID 65373953
hexyl 4-bromo-3-sulfamoylbenzoate
CID 60769028

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-bromo-3-sulfamoylbenzoate?
The IUPAC name of cyclohexyl 4-bromo-3-sulfamoylbenzoate (CID 65381840) is cyclohexyl 4-bromo-3-sulfamoylbenzoate.
What is the SMILES notation for cyclohexyl 4-bromo-3-sulfamoylbenzoate?
The canonical SMILES for cyclohexyl 4-bromo-3-sulfamoylbenzoate is NS(=O)(=O)c1cc(C(=O)OC2CCCCC2)ccc1Br.
What is the InChIKey of cyclohexyl 4-bromo-3-sulfamoylbenzoate?
The InChIKey is YAVFLJJPASFPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c14-11-7-6-9(8-12(11)20(15,17)18)13(16)19-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H2,15,17,18).
What are the key properties of cyclohexyl 4-bromo-3-sulfamoylbenzoate?
cyclohexyl 4-bromo-3-sulfamoylbenzoate has a molecular weight of 362.25 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-bromo-3-sulfamoylbenzoate is sourced from PubChem (CID 65381840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).