3-bromo-4-methoxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide

C16H15BrF3NO3S — CID 17486749

IUPAC3-bromo-4-methoxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)c2cccc(C(F)(F)F)c2)cc1Br
InChIInChI=1S/C16H15BrF3NO3S/c1-10(11-4-3-5-12(8-11)16(18,19)20)21-25(22,23)13-6-7-15(24-2)14(17)9-13/h3-10,21H,1-2H3
InChIKeyCAEWHDCRJOFKLE-UHFFFAOYSA-N
MW438.27 g/mol
LogP4.52
Rot. Bonds5

About 3-bromo-4-methoxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide

3-bromo-4-methoxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide (PubChem CID 17486749) has the molecular formula C16H15BrF3NO3S and a molecular weight of 438.27 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
PubChem CID17486749
Molecular FormulaC16H15BrF3NO3S
Molecular Weight438.27 g/mol
Exact Mass436.99
IUPAC Name3-bromo-4-methoxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)c2cccc(C(F)(F)F)c2)cc1Br
InChIInChI=1S/C16H15BrF3NO3S/c1-10(11-4-3-5-12(8-11)16(18,19)20)21-25(22,23)13-6-7-15(24-2)14(17)9-13/h3-10,21H,1-2H3
InChIKeyCAEWHDCRJOFKLE-UHFFFAOYSA-N
XLogP4.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.27
LogP ≤ 54.52
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-[1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide?
The IUPAC name of 3-bromo-4-methoxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide (CID 17486749) is 3-bromo-4-methoxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-4-methoxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NC(C)c2cccc(C(F)(F)F)c2)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide?
The InChIKey is CAEWHDCRJOFKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3NO3S/c1-10(11-4-3-5-12(8-11)16(18,19)20)21-25(22,23)13-6-7-15(24-2)14(17)9-13/h3-10,21H,1-2H3.
What are the key properties of 3-bromo-4-methoxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide?
3-bromo-4-methoxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide has a molecular weight of 438.27 g/mol, XLogP of 4.52, 5 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-[1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 17486749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).