4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N,N-dimethylbenzenesulfonamide

C17H16F4N6O2S — CID 118625094

IUPAC4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C17H16F4N6O2S/c1-27(2)30(28,29)11-5-3-9(4-6-11)14-12(17(19,20)21)7-10(8-13(14)18)23-16-24-15(22)25-26-16/h3-8H,1-2H3,(H4,22,23,24,25,26)
InChIKeyCIRGHEPPVRBBSU-UHFFFAOYSA-N
MW444.41 g/mol
LogP3.21
Rot. Bonds5

About 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N,N-dimethylbenzenesulfonamide

4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 118625094) has the molecular formula C17H16F4N6O2S and a molecular weight of 444.41 g/mol. Its IUPAC name is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N,N-dimethylbenzenesulfonamide
PubChem CID118625094
Molecular FormulaC17H16F4N6O2S
Molecular Weight444.41 g/mol
Exact Mass444.10
IUPAC Name4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1
InChIInChI=1S/C17H16F4N6O2S/c1-27(2)30(28,29)11-5-3-9(4-6-11)14-12(17(19,20)21)7-10(8-13(14)18)23-16-24-15(22)25-26-16/h3-8H,1-2H3,(H4,22,23,24,25,26)
InChIKeyCIRGHEPPVRBBSU-UHFFFAOYSA-N
XLogP3.21
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N,N-dimethylbenzenesulfonamide (CID 118625094) is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(-c2c(F)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1.
What is the InChIKey of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is CIRGHEPPVRBBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N6O2S/c1-27(2)30(28,29)11-5-3-9(4-6-11)14-12(17(19,20)21)7-10(8-13(14)18)23-16-24-15(22)25-26-16/h3-8H,1-2H3,(H4,22,23,24,25,26).
What are the key properties of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N,N-dimethylbenzenesulfonamide?
4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 444.41 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-fluoro-6-(trifluoromethyl)phenyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 118625094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).