N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride

C18H18ClF3N4O2S — CID 68503855

IUPACN-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride
SMILESCC(C)(NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1cn[nH]n1.Cl
InChIInChI=1S/C18H17F3N4O2S.ClH/c1-17(2,16-11-22-25-23-16)24-28(26,27)15-9-5-13(6-10-15)12-3-7-14(8-4-12)18(19,20)21;/h3-11,24H,1-2H3,(H,22,23,25);1H
InChIKeyJBIQSRNARNXWTF-UHFFFAOYSA-N
MW446.88 g/mol
LogP4.13
Rot. Bonds5

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

N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride (PubChem CID 68503855) has the molecular formula C18H18ClF3N4O2S and a molecular weight of 446.88 g/mol. Its IUPAC name is N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride
PubChem CID68503855
Molecular FormulaC18H18ClF3N4O2S
Molecular Weight446.88 g/mol
Exact Mass446.08
IUPAC NameN-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride
SMILESCC(C)(NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1cn[nH]n1.Cl
InChIInChI=1S/C18H17F3N4O2S.ClH/c1-17(2,16-11-22-25-23-16)24-28(26,27)15-9-5-13(6-10-15)12-3-7-14(8-4-12)18(19,20)21;/h3-11,24H,1-2H3,(H,22,23,25);1H
InChIKeyJBIQSRNARNXWTF-UHFFFAOYSA-N
XLogP4.13
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.88
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride?
The IUPAC name of N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride (CID 68503855) is N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride is CC(C)(NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1cn[nH]n1.Cl.
What is the InChIKey of N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride?
The InChIKey is JBIQSRNARNXWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2S.ClH/c1-17(2,16-11-22-25-23-16)24-28(26,27)15-9-5-13(6-10-15)12-3-7-14(8-4-12)18(19,20)21;/h3-11,24H,1-2H3,(H,22,23,25);1H.
What are the key properties of N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride?
N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride has a molecular weight of 446.88 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2H-triazol-4-yl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 68503855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).