4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C21H21ClF6N6O2S — CID 118624972

About 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 118624972) has the molecular formula C21H21ClF6N6O2S and a molecular weight of 570.95 g/mol. Its IUPAC name is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
• PubChem CID: 118624972
• Molecular Formula: C21H21ClF6N6O2S
• Molecular Weight: 570.95 g/mol
• Exact Mass: 570.10
• IUPAC Name: 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
• SMILES: CC(C)(C)N(CC(F)(F)F)S(=O)(=O)c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2C(F)(F)F)cc1
• InChI: InChI=1S/C21H21ClF6N6O2S/c1-19(2,3)34(10-20(23,24)25)37(35,36)13-6-4-11(5-7-13)16-14(21(26,27)28)8-12(9-15(16)22)30-18-31-17(29)32-33-18/h4-9H,10H2,1-3H3,(H4,29,30,31,32,33)
• InChIKey: QKFJFIQWTLLNSM-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 117.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.95
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?

The IUPAC name of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 118624972) is 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

What is the SMILES notation for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?

The canonical SMILES for 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is CC(C)(C)N(CC(F)(F)F)S(=O)(=O)c1ccc(-c2c(Cl)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-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?

The InChIKey is QKFJFIQWTLLNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF6N6O2S/c1-19(2,3)34(10-20(23,24)25)37(35,36)13-6-4-11(5-7-13)16-14(21(26,27)28)8-12(9-15(16)22)30-18-31-17(29)32-33-18/h4-9H,10H2,1-3H3,(H4,29,30,31,32,33).

What are the key properties of 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?

4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 570.95 g/mol, XLogP of 5.82, 6 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-chloro-6-(trifluoromethyl)phenyl]-N-tert-butyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 118624972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).