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

C14H17BrF3NO3S — CID 24651392

IUPAC3-bromo-4-methoxy-N-[4-(trifluoromethyl)cyclohexyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC2CCC(C(F)(F)F)CC2)cc1Br
InChIInChI=1S/C14H17BrF3NO3S/c1-22-13-7-6-11(8-12(13)15)23(20,21)19-10-4-2-9(3-5-10)14(16,17)18/h6-10,19H,2-5H2,1H3
InChIKeyGFNPHOFAGYPQIU-UHFFFAOYSA-N
MW416.26 g/mol
LogP3.86
Rot. Bonds4

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

3-bromo-4-methoxy-N-[4-(trifluoromethyl)cyclohexyl]benzenesulfonamide (PubChem CID 24651392) has the molecular formula C14H17BrF3NO3S and a molecular weight of 416.26 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-[4-(trifluoromethyl)cyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-[4-(trifluoromethyl)cyclohexyl]benzenesulfonamide
PubChem CID24651392
Molecular FormulaC14H17BrF3NO3S
Molecular Weight416.26 g/mol
Exact Mass415.01
IUPAC Name3-bromo-4-methoxy-N-[4-(trifluoromethyl)cyclohexyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC2CCC(C(F)(F)F)CC2)cc1Br
InChIInChI=1S/C14H17BrF3NO3S/c1-22-13-7-6-11(8-12(13)15)23(20,21)19-10-4-2-9(3-5-10)14(16,17)18/h6-10,19H,2-5H2,1H3
InChIKeyGFNPHOFAGYPQIU-UHFFFAOYSA-N
XLogP3.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.26
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-[4-(trifluoromethyl)cyclohexyl]benzenesulfonamide?
The IUPAC name of 3-bromo-4-methoxy-N-[4-(trifluoromethyl)cyclohexyl]benzenesulfonamide (CID 24651392) is 3-bromo-4-methoxy-N-[4-(trifluoromethyl)cyclohexyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-[4-(trifluoromethyl)cyclohexyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-4-methoxy-N-[4-(trifluoromethyl)cyclohexyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NC2CCC(C(F)(F)F)CC2)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-[4-(trifluoromethyl)cyclohexyl]benzenesulfonamide?
The InChIKey is GFNPHOFAGYPQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3NO3S/c1-22-13-7-6-11(8-12(13)15)23(20,21)19-10-4-2-9(3-5-10)14(16,17)18/h6-10,19H,2-5H2,1H3.
What are the key properties of 3-bromo-4-methoxy-N-[4-(trifluoromethyl)cyclohexyl]benzenesulfonamide?
3-bromo-4-methoxy-N-[4-(trifluoromethyl)cyclohexyl]benzenesulfonamide has a molecular weight of 416.26 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-[4-(trifluoromethyl)cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 24651392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).