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

C20H14Cl2F3N7O2S — CID 24803288

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

4-chloro-N-[5-chloro-2-[5-cyclopropyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 24803288) has the molecular formula C20H14Cl2F3N7O2S and a molecular weight of 544.35 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-[5-cyclopropyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[5-chloro-2-[5-cyclopropyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 24803288
• Molecular Formula: C20H14Cl2F3N7O2S
• Molecular Weight: 544.35 g/mol
• Exact Mass: 543.03
• IUPAC Name: 4-chloro-N-[5-chloro-2-[5-cyclopropyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
• SMILES: O=S(=O)(Nc1cc(Cl)cnc1-c1nnc(C2CC2)n1-c1ccn[nH]1)c1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C20H14Cl2F3N7O2S/c21-11-7-15(31-35(33,34)12-3-4-14(22)13(8-12)20(23,24)25)17(26-9-11)19-30-29-18(10-1-2-10)32(19)16-5-6-27-28-16/h3-10,31H,1-2H2,(H,27,28)
• InChIKey: NKYLLUOYGKKGGH-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.35
LogP ≤ 5	5.06
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-[5-cyclopropyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of 4-chloro-N-[5-chloro-2-[5-cyclopropyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 24803288) is 4-chloro-N-[5-chloro-2-[5-cyclopropyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

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

The canonical SMILES for 4-chloro-N-[5-chloro-2-[5-cyclopropyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1cc(Cl)cnc1-c1nnc(C2CC2)n1-c1ccn[nH]1)c1ccc(Cl)c(C(F)(F)F)c1.

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

The InChIKey is NKYLLUOYGKKGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F3N7O2S/c21-11-7-15(31-35(33,34)12-3-4-14(22)13(8-12)20(23,24)25)17(26-9-11)19-30-29-18(10-1-2-10)32(19)16-5-6-27-28-16/h3-10,31H,1-2H2,(H,27,28).

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

4-chloro-N-[5-chloro-2-[5-cyclopropyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 544.35 g/mol, XLogP of 5.06, 6 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-[5-cyclopropyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 24803288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).