3-bromo-5-(cyclohexylsulfamoyl)benzoic acid

C13H16BrNO4S — CID 56864214

IUPAC3-bromo-5-(cyclohexylsulfamoyl)benzoic acid
SMILESO=C(O)c1cc(Br)cc(S(=O)(=O)NC2CCCCC2)c1
InChIInChI=1S/C13H16BrNO4S/c14-10-6-9(13(16)17)7-12(8-10)20(18,19)15-11-4-2-1-3-5-11/h6-8,11,15H,1-5H2,(H,16,17)
InChIKeyLXPMCQHTCHLGFM-UHFFFAOYSA-N
MW362.25 g/mol
LogP2.76
Rot. Bonds4

About 3-bromo-5-(cyclohexylsulfamoyl)benzoic acid

3-bromo-5-(cyclohexylsulfamoyl)benzoic acid (PubChem CID 56864214) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is 3-bromo-5-(cyclohexylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-5-(cyclohexylsulfamoyl)benzoic acid
PubChem CID56864214
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name3-bromo-5-(cyclohexylsulfamoyl)benzoic acid
SMILESO=C(O)c1cc(Br)cc(S(=O)(=O)NC2CCCCC2)c1
InChIInChI=1S/C13H16BrNO4S/c14-10-6-9(13(16)17)7-12(8-10)20(18,19)15-11-4-2-1-3-5-11/h6-8,11,15H,1-5H2,(H,16,17)
InChIKeyLXPMCQHTCHLGFM-UHFFFAOYSA-N
XLogP2.76
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(cyclohexylsulfamoyl)benzoic acid?
The IUPAC name of 3-bromo-5-(cyclohexylsulfamoyl)benzoic acid (CID 56864214) is 3-bromo-5-(cyclohexylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-bromo-5-(cyclohexylsulfamoyl)benzoic acid?
The canonical SMILES for 3-bromo-5-(cyclohexylsulfamoyl)benzoic acid is O=C(O)c1cc(Br)cc(S(=O)(=O)NC2CCCCC2)c1.
What is the InChIKey of 3-bromo-5-(cyclohexylsulfamoyl)benzoic acid?
The InChIKey is LXPMCQHTCHLGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c14-10-6-9(13(16)17)7-12(8-10)20(18,19)15-11-4-2-1-3-5-11/h6-8,11,15H,1-5H2,(H,16,17).
What are the key properties of 3-bromo-5-(cyclohexylsulfamoyl)benzoic acid?
3-bromo-5-(cyclohexylsulfamoyl)benzoic acid has a molecular weight of 362.25 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(cyclohexylsulfamoyl)benzoic acid is sourced from PubChem (CID 56864214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).