4-[2-(1-tert-butyl-3-methylpyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

C22H20Cl2FN5O3S2 — CID 71716202

About 4-[2-(1-tert-butyl-3-methylpyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

4-[2-(1-tert-butyl-3-methylpyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 71716202) has the molecular formula C22H20Cl2FN5O3S2 and a molecular weight of 556.47 g/mol. Its IUPAC name is 4-[2-(1-tert-butyl-3-methylpyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[2-(1-tert-butyl-3-methylpyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
• PubChem CID: 71716202
• Molecular Formula: C22H20Cl2FN5O3S2
• Molecular Weight: 556.47 g/mol
• Exact Mass: 555.04
• IUPAC Name: 4-[2-(1-tert-butyl-3-methylpyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
• SMILES: Cc1nn(C(C)(C)C)cc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl
• InChI: InChI=1S/C22H20Cl2FN5O3S2/c1-12-15(10-30(28-12)22(2,3)4)14-7-13(23)5-6-18(14)33-19-9-17(25)20(8-16(19)24)35(31,32)29-21-27-26-11-34-21/h5-11H,1-4H3,(H,27,29)
• InChIKey: FYGSMFDAKDGORX-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.47
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-tert-butyl-3-methylpyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?

The IUPAC name of 4-[2-(1-tert-butyl-3-methylpyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 71716202) is 4-[2-(1-tert-butyl-3-methylpyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-[2-(1-tert-butyl-3-methylpyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 4-[2-(1-tert-butyl-3-methylpyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is Cc1nn(C(C)(C)C)cc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl.

What is the InChIKey of 4-[2-(1-tert-butyl-3-methylpyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?

The InChIKey is FYGSMFDAKDGORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2FN5O3S2/c1-12-15(10-30(28-12)22(2,3)4)14-7-13(23)5-6-18(14)33-19-9-17(25)20(8-16(19)24)35(31,32)29-21-27-26-11-34-21/h5-11H,1-4H3,(H,27,29).

What are the key properties of 4-[2-(1-tert-butyl-3-methylpyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?

4-[2-(1-tert-butyl-3-methylpyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 556.47 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1-tert-butyl-3-methylpyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71716202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).