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

C18H9Cl2F6N7O2S — CID 24803452

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

4-chloro-N-[5-chloro-2-[4-(1H-pyrazol-5-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 24803452) has the molecular formula C18H9Cl2F6N7O2S and a molecular weight of 572.28 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-[4-(1H-pyrazol-5-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[5-chloro-2-[4-(1H-pyrazol-5-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 24803452
• Molecular Formula: C18H9Cl2F6N7O2S
• Molecular Weight: 572.28 g/mol
• Exact Mass: 570.98
• IUPAC Name: 4-chloro-N-[5-chloro-2-[4-(1H-pyrazol-5-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
• SMILES: O=S(=O)(Nc1cc(Cl)cnc1-c1nnc(C(F)(F)F)n1-c1ccn[nH]1)c1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C18H9Cl2F6N7O2S/c19-8-5-12(32-36(34,35)9-1-2-11(20)10(6-9)17(21,22)23)14(27-7-8)15-30-31-16(18(24,25)26)33(15)13-3-4-28-29-13/h1-7,32H,(H,28,29)
• InChIKey: FNMHSWRHHGHJBG-UHFFFAOYSA-N
• XLogP: 5.20
• 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	572.28
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[5-chloro-2-[4-(1H-pyrazol-5-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 24803452) is 4-chloro-N-[5-chloro-2-[4-(1H-pyrazol-5-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

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

The canonical SMILES for 4-chloro-N-[5-chloro-2-[4-(1H-pyrazol-5-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1cc(Cl)cnc1-c1nnc(C(F)(F)F)n1-c1ccn[nH]1)c1ccc(Cl)c(C(F)(F)F)c1.

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

The InChIKey is FNMHSWRHHGHJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2F6N7O2S/c19-8-5-12(32-36(34,35)9-1-2-11(20)10(6-9)17(21,22)23)14(27-7-8)15-30-31-16(18(24,25)26)33(15)13-3-4-28-29-13/h1-7,32H,(H,28,29).

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

4-chloro-N-[5-chloro-2-[4-(1H-pyrazol-5-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 572.28 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[5-chloro-2-[4-(1H-pyrazol-5-yl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 24803452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).