4-bromo-N-[1-(4-methoxyphenyl)ethyl]-2-(trifluoromethoxy)benzenesulfonamide

C16H15BrF3NO4S — CID 4997303

IUPAC4-bromo-N-[1-(4-methoxyphenyl)ethyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCOc1ccc(C(C)NS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)cc1
InChIInChI=1S/C16H15BrF3NO4S/c1-10(11-3-6-13(24-2)7-4-11)21-26(22,23)15-8-5-12(17)9-14(15)25-16(18,19)20/h3-10,21H,1-2H3
InChIKeyXABZAIGCDHUNFQ-UHFFFAOYSA-N
MW454.26 g/mol
LogP4.40
Rot. Bonds6

About 4-bromo-N-[1-(4-methoxyphenyl)ethyl]-2-(trifluoromethoxy)benzenesulfonamide

4-bromo-N-[1-(4-methoxyphenyl)ethyl]-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 4997303) has the molecular formula C16H15BrF3NO4S and a molecular weight of 454.26 g/mol. Its IUPAC name is 4-bromo-N-[1-(4-methoxyphenyl)ethyl]-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[1-(4-methoxyphenyl)ethyl]-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID4997303
Molecular FormulaC16H15BrF3NO4S
Molecular Weight454.26 g/mol
Exact Mass452.99
IUPAC Name4-bromo-N-[1-(4-methoxyphenyl)ethyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCOc1ccc(C(C)NS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)cc1
InChIInChI=1S/C16H15BrF3NO4S/c1-10(11-3-6-13(24-2)7-4-11)21-26(22,23)15-8-5-12(17)9-14(15)25-16(18,19)20/h3-10,21H,1-2H3
InChIKeyXABZAIGCDHUNFQ-UHFFFAOYSA-N
XLogP4.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.26
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(4-methoxyphenyl)ethyl]-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 4-bromo-N-[1-(4-methoxyphenyl)ethyl]-2-(trifluoromethoxy)benzenesulfonamide (CID 4997303) is 4-bromo-N-[1-(4-methoxyphenyl)ethyl]-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[1-(4-methoxyphenyl)ethyl]-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[1-(4-methoxyphenyl)ethyl]-2-(trifluoromethoxy)benzenesulfonamide is COc1ccc(C(C)NS(=O)(=O)c2ccc(Br)cc2OC(F)(F)F)cc1.
What is the InChIKey of 4-bromo-N-[1-(4-methoxyphenyl)ethyl]-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is XABZAIGCDHUNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3NO4S/c1-10(11-3-6-13(24-2)7-4-11)21-26(22,23)15-8-5-12(17)9-14(15)25-16(18,19)20/h3-10,21H,1-2H3.
What are the key properties of 4-bromo-N-[1-(4-methoxyphenyl)ethyl]-2-(trifluoromethoxy)benzenesulfonamide?
4-bromo-N-[1-(4-methoxyphenyl)ethyl]-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 454.26 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(4-methoxyphenyl)ethyl]-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 4997303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).