4-bromo-2-chloro-N-[3-(trifluoromethyl)cyclohexyl]benzenesulfonamide

C13H14BrClF3NO2S — CID 55529803

IUPAC4-bromo-2-chloro-N-[3-(trifluoromethyl)cyclohexyl]benzenesulfonamide
SMILESO=S(=O)(NC1CCCC(C(F)(F)F)C1)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H14BrClF3NO2S/c14-9-4-5-12(11(15)7-9)22(20,21)19-10-3-1-2-8(6-10)13(16,17)18/h4-5,7-8,10,19H,1-3,6H2
InChIKeyFAXKJNHCFDJONV-UHFFFAOYSA-N
MW420.68 g/mol
LogP4.50
Rot. Bonds3

About 4-bromo-2-chloro-N-[3-(trifluoromethyl)cyclohexyl]benzenesulfonamide

4-bromo-2-chloro-N-[3-(trifluoromethyl)cyclohexyl]benzenesulfonamide (PubChem CID 55529803) has the molecular formula C13H14BrClF3NO2S and a molecular weight of 420.68 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-[3-(trifluoromethyl)cyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-chloro-N-[3-(trifluoromethyl)cyclohexyl]benzenesulfonamide
PubChem CID55529803
Molecular FormulaC13H14BrClF3NO2S
Molecular Weight420.68 g/mol
Exact Mass418.96
IUPAC Name4-bromo-2-chloro-N-[3-(trifluoromethyl)cyclohexyl]benzenesulfonamide
SMILESO=S(=O)(NC1CCCC(C(F)(F)F)C1)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H14BrClF3NO2S/c14-9-4-5-12(11(15)7-9)22(20,21)19-10-3-1-2-8(6-10)13(16,17)18/h4-5,7-8,10,19H,1-3,6H2
InChIKeyFAXKJNHCFDJONV-UHFFFAOYSA-N
XLogP4.50
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.68
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-[3-(trifluoromethyl)cyclohexyl]benzenesulfonamide?
The IUPAC name of 4-bromo-2-chloro-N-[3-(trifluoromethyl)cyclohexyl]benzenesulfonamide (CID 55529803) is 4-bromo-2-chloro-N-[3-(trifluoromethyl)cyclohexyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-2-chloro-N-[3-(trifluoromethyl)cyclohexyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-2-chloro-N-[3-(trifluoromethyl)cyclohexyl]benzenesulfonamide is O=S(=O)(NC1CCCC(C(F)(F)F)C1)c1ccc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2-chloro-N-[3-(trifluoromethyl)cyclohexyl]benzenesulfonamide?
The InChIKey is FAXKJNHCFDJONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClF3NO2S/c14-9-4-5-12(11(15)7-9)22(20,21)19-10-3-1-2-8(6-10)13(16,17)18/h4-5,7-8,10,19H,1-3,6H2.
What are the key properties of 4-bromo-2-chloro-N-[3-(trifluoromethyl)cyclohexyl]benzenesulfonamide?
4-bromo-2-chloro-N-[3-(trifluoromethyl)cyclohexyl]benzenesulfonamide has a molecular weight of 420.68 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-N-[3-(trifluoromethyl)cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 55529803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).