N-[2-[5-tert-butyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide

C21H18Cl2F3N7O2S — CID 24803456

About N-[2-[5-tert-butyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide

N-[2-[5-tert-butyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 24803456) has the molecular formula C21H18Cl2F3N7O2S and a molecular weight of 560.39 g/mol. Its IUPAC name is N-[2-[5-tert-butyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[5-tert-butyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 24803456
• Molecular Formula: C21H18Cl2F3N7O2S
• Molecular Weight: 560.39 g/mol
• Exact Mass: 559.06
• IUPAC Name: N-[2-[5-tert-butyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide
• SMILES: CC(C)(C)c1nnc(-c2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)n1-c1ccn[nH]1
• InChI: InChI=1S/C21H18Cl2F3N7O2S/c1-20(2,3)19-31-30-18(33(19)16-6-7-28-29-16)17-15(8-11(22)10-27-17)32-36(34,35)12-4-5-14(23)13(9-12)21(24,25)26/h4-10,32H,1-3H3,(H,28,29)
• InChIKey: IQGPBRIVOHZFRH-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.39
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[5-tert-butyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide (CID 24803456) is N-[2-[5-tert-butyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide.

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

The canonical SMILES for N-[2-[5-tert-butyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide is CC(C)(C)c1nnc(-c2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)n1-c1ccn[nH]1.

What is the InChIKey of N-[2-[5-tert-butyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide?

The InChIKey is IQGPBRIVOHZFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3N7O2S/c1-20(2,3)19-31-30-18(33(19)16-6-7-28-29-16)17-15(8-11(22)10-27-17)32-36(34,35)12-4-5-14(23)13(9-12)21(24,25)26/h4-10,32H,1-3H3,(H,28,29).

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

N-[2-[5-tert-butyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 560.39 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-tert-butyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 24803456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).