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

C23H24ClN5O2S2 — CID 25204101

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

4-[[1-tert-butyl-3-[(4-chlorophenyl)methyl]pyrazol-5-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 25204101) has the molecular formula C23H24ClN5O2S2 and a molecular weight of 502.07 g/mol. Its IUPAC name is 4-[[1-tert-butyl-3-[(4-chlorophenyl)methyl]pyrazol-5-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[1-tert-butyl-3-[(4-chlorophenyl)methyl]pyrazol-5-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 25204101
• Molecular Formula: C23H24ClN5O2S2
• Molecular Weight: 502.07 g/mol
• Exact Mass: 501.11
• IUPAC Name: 4-[[1-tert-butyl-3-[(4-chlorophenyl)methyl]pyrazol-5-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: CC(C)(C)n1nc(Cc2ccc(Cl)cc2)cc1Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
• InChI: InChI=1S/C23H24ClN5O2S2/c1-23(2,3)29-21(15-19(27-29)14-16-4-6-17(24)7-5-16)26-18-8-10-20(11-9-18)33(30,31)28-22-25-12-13-32-22/h4-13,15,26H,14H2,1-3H3,(H,25,28)
• InChIKey: PPEQMYLOPDZKOE-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.07
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
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]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 4-[[1-tert-butyl-3-[(4-chlorophenyl)methyl]pyrazol-5-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 25204101) is 4-[[1-tert-butyl-3-[(4-chlorophenyl)methyl]pyrazol-5-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

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

The canonical SMILES for 4-[[1-tert-butyl-3-[(4-chlorophenyl)methyl]pyrazol-5-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is CC(C)(C)n1nc(Cc2ccc(Cl)cc2)cc1Nc1ccc(S(=O)(=O)Nc2nccs2)cc1.

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

The InChIKey is PPEQMYLOPDZKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O2S2/c1-23(2,3)29-21(15-19(27-29)14-16-4-6-17(24)7-5-16)26-18-8-10-20(11-9-18)33(30,31)28-22-25-12-13-32-22/h4-13,15,26H,14H2,1-3H3,(H,25,28).

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

4-[[1-tert-butyl-3-[(4-chlorophenyl)methyl]pyrazol-5-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 502.07 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 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]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 25204101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).