4-[1-tert-butyl-3-[(4-chlorophenyl)methyl]pyrazol-5-yl]oxy-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

C23H22ClFN4O3S2 — CID 71717557

About 4-[1-tert-butyl-3-[(4-chlorophenyl)methyl]pyrazol-5-yl]oxy-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[1-tert-butyl-3-[(4-chlorophenyl)methyl]pyrazol-5-yl]oxy-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71717557) has the molecular formula C23H22ClFN4O3S2 and a molecular weight of 521.04 g/mol. Its IUPAC name is 4-[1-tert-butyl-3-[(4-chlorophenyl)methyl]pyrazol-5-yl]oxy-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[1-tert-butyl-3-[(4-chlorophenyl)methyl]pyrazol-5-yl]oxy-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 71717557
• Molecular Formula: C23H22ClFN4O3S2
• Molecular Weight: 521.04 g/mol
• Exact Mass: 520.08
• IUPAC Name: 4-[1-tert-butyl-3-[(4-chlorophenyl)methyl]pyrazol-5-yl]oxy-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: CC(C)(C)n1nc(Cc2ccc(Cl)cc2)cc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F
• InChI: InChI=1S/C23H22ClFN4O3S2/c1-23(2,3)29-21(13-17(27-29)12-15-4-6-16(24)7-5-15)32-20-9-8-18(14-19(20)25)34(30,31)28-22-26-10-11-33-22/h4-11,13-14H,12H2,1-3H3,(H,26,28)
• InChIKey: TZRVCAHDLWMLOQ-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.04
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[1-tert-butyl-3-[(4-chlorophenyl)methyl]pyrazol-5-yl]oxy-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 4-[1-tert-butyl-3-[(4-chlorophenyl)methyl]pyrazol-5-yl]oxy-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71717557) is 4-[1-tert-butyl-3-[(4-chlorophenyl)methyl]pyrazol-5-yl]oxy-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-[1-tert-butyl-3-[(4-chlorophenyl)methyl]pyrazol-5-yl]oxy-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 4-[1-tert-butyl-3-[(4-chlorophenyl)methyl]pyrazol-5-yl]oxy-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is CC(C)(C)n1nc(Cc2ccc(Cl)cc2)cc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F.

What is the InChIKey of 4-[1-tert-butyl-3-[(4-chlorophenyl)methyl]pyrazol-5-yl]oxy-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is TZRVCAHDLWMLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O3S2/c1-23(2,3)29-21(13-17(27-29)12-15-4-6-16(24)7-5-15)32-20-9-8-18(14-19(20)25)34(30,31)28-22-26-10-11-33-22/h4-11,13-14H,12H2,1-3H3,(H,26,28).

What are the key properties of 4-[1-tert-butyl-3-[(4-chlorophenyl)methyl]pyrazol-5-yl]oxy-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?

4-[1-tert-butyl-3-[(4-chlorophenyl)methyl]pyrazol-5-yl]oxy-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 521.04 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-tert-butyl-3-[(4-chlorophenyl)methyl]pyrazol-5-yl]oxy-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71717557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).