N-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-N-[2-(6-amino-3-pyridinyl)ethyl]methanesulfonamide

C18H16Cl2F5N7O2S2 — CID 11621297

About N-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-N-[2-(6-amino-3-pyridinyl)ethyl]methanesulfonamide

N-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-N-[2-(6-amino-3-pyridinyl)ethyl]methanesulfonamide (PubChem CID 11621297) has the molecular formula C18H16Cl2F5N7O2S2 and a molecular weight of 592.40 g/mol. Its IUPAC name is N-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-N-[2-(6-amino-3-pyridinyl)ethyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-N-[2-(6-amino-3-pyridinyl)ethyl]methanesulfonamide
• PubChem CID: 11621297
• Molecular Formula: C18H16Cl2F5N7O2S2
• Molecular Weight: 592.40 g/mol
• Exact Mass: 591.01
• IUPAC Name: N-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-N-[2-(6-amino-3-pyridinyl)ethyl]methanesulfonamide
• SMILES: CS(=O)(=O)N(CCc1ccc(N)nc1)c1c(C#N)nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c1N
• InChI: InChI=1S/C18H16Cl2F5N7O2S2/c1-35(33,34)31(5-4-10-2-3-15(27)29-9-10)17-14(8-26)30-32(18(17)28)16-12(19)6-11(7-13(16)20)36(21,22,23,24)25/h2-3,6-7,9H,4-5,28H2,1H3,(H2,27,29)
• InChIKey: CPBXLTRXZYQHTM-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 143.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.40
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-N-[2-(6-amino-3-pyridinyl)ethyl]methanesulfonamide?

The IUPAC name of N-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-N-[2-(6-amino-3-pyridinyl)ethyl]methanesulfonamide (CID 11621297) is N-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-N-[2-(6-amino-3-pyridinyl)ethyl]methanesulfonamide.

What is the SMILES notation for N-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-N-[2-(6-amino-3-pyridinyl)ethyl]methanesulfonamide?

The canonical SMILES for N-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-N-[2-(6-amino-3-pyridinyl)ethyl]methanesulfonamide is CS(=O)(=O)N(CCc1ccc(N)nc1)c1c(C#N)nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c1N.

What is the InChIKey of N-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-N-[2-(6-amino-3-pyridinyl)ethyl]methanesulfonamide?

The InChIKey is CPBXLTRXZYQHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2F5N7O2S2/c1-35(33,34)31(5-4-10-2-3-15(27)29-9-10)17-14(8-26)30-32(18(17)28)16-12(19)6-11(7-13(16)20)36(21,22,23,24)25/h2-3,6-7,9H,4-5,28H2,1H3,(H2,27,29).

What are the key properties of N-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-N-[2-(6-amino-3-pyridinyl)ethyl]methanesulfonamide?

N-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-N-[2-(6-amino-3-pyridinyl)ethyl]methanesulfonamide has a molecular weight of 592.40 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-N-[2-(6-amino-3-pyridinyl)ethyl]methanesulfonamide is sourced from PubChem (CID 11621297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).