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

C18H11BrCl2F3N7O2S — CID 24803455

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

N-[2-[4-(4-bromo-1H-pyrazol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 24803455) has the molecular formula C18H11BrCl2F3N7O2S and a molecular weight of 597.20 g/mol. Its IUPAC name is N-[2-[4-(4-bromo-1H-pyrazol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-bromo-1H-pyrazol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 24803455
• Molecular Formula: C18H11BrCl2F3N7O2S
• Molecular Weight: 597.20 g/mol
• Exact Mass: 594.92
• IUPAC Name: N-[2-[4-(4-bromo-1H-pyrazol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide
• SMILES: Cc1nnc(-c2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)n1-c1[nH]ncc1Br
• InChI: InChI=1S/C18H11BrCl2F3N7O2S/c1-8-27-29-17(31(8)16-12(19)7-26-28-16)15-14(4-9(20)6-25-15)30-34(32,33)10-2-3-13(21)11(5-10)18(22,23)24/h2-7,30H,1H3,(H,26,28)
• InChIKey: IOLKOHVRPLKMOJ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.20
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-(4-bromo-1H-pyrazol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide (CID 24803455) is N-[2-[4-(4-bromo-1H-pyrazol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide.

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

The canonical SMILES for N-[2-[4-(4-bromo-1H-pyrazol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide is Cc1nnc(-c2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)n1-c1[nH]ncc1Br.

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

The InChIKey is IOLKOHVRPLKMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrCl2F3N7O2S/c1-8-27-29-17(31(8)16-12(19)7-26-28-16)15-14(4-9(20)6-25-15)30-34(32,33)10-2-3-13(21)11(5-10)18(22,23)24/h2-7,30H,1H3,(H,26,28).

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

N-[2-[4-(4-bromo-1H-pyrazol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 597.20 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-bromo-1H-pyrazol-5-yl)-5-methyl-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 24803455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).