N-[5-chloro-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide

C13H7Cl3F8N4O2S2 — CID 11534307

About N-[5-chloro-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide

N-[5-chloro-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide (PubChem CID 11534307) has the molecular formula C13H7Cl3F8N4O2S2 and a molecular weight of 573.70 g/mol. Its IUPAC name is N-[5-chloro-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-chloro-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide
• PubChem CID: 11534307
• Molecular Formula: C13H7Cl3F8N4O2S2
• Molecular Weight: 573.70 g/mol
• Exact Mass: 571.89
• IUPAC Name: N-[5-chloro-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide
• SMILES: CS(=O)(=O)N(CC(F)(F)F)c1c(C#N)nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c1Cl
• InChI: InChI=1S/C13H7Cl3F8N4O2S2/c1-31(29,30)27(5-13(17,18)19)11-9(4-25)26-28(12(11)16)10-7(14)2-6(3-8(10)15)32(20,21,22,23)24/h2-3H,5H2,1H3
• InChIKey: CERTYBMKSATOHP-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 78.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide?

The IUPAC name of N-[5-chloro-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide (CID 11534307) is N-[5-chloro-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide.

What is the SMILES notation for N-[5-chloro-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide?

The canonical SMILES for N-[5-chloro-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide is CS(=O)(=O)N(CC(F)(F)F)c1c(C#N)nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c1Cl.

What is the InChIKey of N-[5-chloro-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide?

The InChIKey is CERTYBMKSATOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl3F8N4O2S2/c1-31(29,30)27(5-13(17,18)19)11-9(4-25)26-28(12(11)16)10-7(14)2-6(3-8(10)15)32(20,21,22,23)24/h2-3H,5H2,1H3.

What are the key properties of N-[5-chloro-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide?

N-[5-chloro-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide has a molecular weight of 573.70 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-3-cyano-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]pyrazol-4-yl]-N-(2,2,2-trifluoroethyl)methanesulfonamide is sourced from PubChem (CID 11534307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).