4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylbenzenesulfonamide

C26H22ClF6N3O3S — CID 142733664

About 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylbenzenesulfonamide

4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 142733664) has the molecular formula C26H22ClF6N3O3S and a molecular weight of 605.99 g/mol. Its IUPAC name is 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylbenzenesulfonamide
• PubChem CID: 142733664
• Molecular Formula: C26H22ClF6N3O3S
• Molecular Weight: 605.99 g/mol
• Exact Mass: 605.10
• IUPAC Name: 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylbenzenesulfonamide
• SMILES: CN(C)S(=O)(=O)c1ccc(-c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)cc1
• InChI: InChI=1S/C26H22ClF6N3O3S/c1-35(2)40(38,39)19-13-11-17(12-14-19)16-7-9-18(10-8-16)22-15-23(24(37,25(28,29)30)26(31,32)33)34-36(22)21-6-4-3-5-20(21)27/h3-14,22,37H,15H2,1-2H3
• InChIKey: NPFXKRISHBDCJH-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 73.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.99
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylbenzenesulfonamide (CID 142733664) is 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(-c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)cc2)cc1.

What is the InChIKey of 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylbenzenesulfonamide?

The InChIKey is NPFXKRISHBDCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF6N3O3S/c1-35(2)40(38,39)19-13-11-17(12-14-19)16-7-9-18(10-8-16)22-15-23(24(37,25(28,29)30)26(31,32)33)34-36(22)21-6-4-3-5-20(21)27/h3-14,22,37H,15H2,1-2H3.

What are the key properties of 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylbenzenesulfonamide?

4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 605.99 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 142733664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).