N-[2-(5-bromo-2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide

C18H16BrF3N4O2S — CID 24823183

IUPACN-[2-(5-bromo-2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCC(C)(NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1n[nH]nc1Br
InChIInChI=1S/C18H16BrF3N4O2S/c1-17(2,15-16(19)24-26-23-15)25-29(27,28)14-9-5-12(6-10-14)11-3-7-13(8-4-11)18(20,21)22/h3-10,25H,1-2H3,(H,23,24,26)
InChIKeyASVBUTIYLZJUFL-UHFFFAOYSA-N
MW489.32 g/mol
LogP4.47
Rot. Bonds5

About N-[2-(5-bromo-2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide

N-[2-(5-bromo-2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 24823183) has the molecular formula C18H16BrF3N4O2S and a molecular weight of 489.32 g/mol. Its IUPAC name is N-[2-(5-bromo-2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(5-bromo-2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID24823183
Molecular FormulaC18H16BrF3N4O2S
Molecular Weight489.32 g/mol
Exact Mass488.01
IUPAC NameN-[2-(5-bromo-2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCC(C)(NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1n[nH]nc1Br
InChIInChI=1S/C18H16BrF3N4O2S/c1-17(2,15-16(19)24-26-23-15)25-29(27,28)14-9-5-12(6-10-14)11-3-7-13(8-4-11)18(20,21)22/h3-10,25H,1-2H3,(H,23,24,26)
InChIKeyASVBUTIYLZJUFL-UHFFFAOYSA-N
XLogP4.47
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.32
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

n-(2-(1h-1,2,3-Triazol-5-yl)propan-2-yl)-4'-(trifluoromethyl) biphenyl-4-sulfonamide
CID 24823026
N-[3-(2H-triazol-4-yl)pentan-3-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 24823027
N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride
CID 68503855

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[2-(5-bromo-2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide (CID 24823183) is N-[2-(5-bromo-2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[2-(5-bromo-2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[2-(5-bromo-2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide is CC(C)(NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1n[nH]nc1Br.
What is the InChIKey of N-[2-(5-bromo-2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is ASVBUTIYLZJUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF3N4O2S/c1-17(2,15-16(19)24-26-23-15)25-29(27,28)14-9-5-12(6-10-14)11-3-7-13(8-4-11)18(20,21)22/h3-10,25H,1-2H3,(H,23,24,26).
What are the key properties of N-[2-(5-bromo-2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
N-[2-(5-bromo-2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 489.32 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 24823183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).