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

C13H11Cl2F6N5O2S2 — CID 11720520

IUPACN-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-N-(2-fluoroethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCF)c1c(C#N)nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C13H11Cl2F6N5O2S2/c1-29(27,28)25(3-2-16)12-10(6-22)24-26(13(12)23)11-8(14)4-7(5-9(11)15)30(17,18,19,20)21/h4-5H,2-3,23H2,1H3
InChIKeyOJJACCGOXIIXNE-UHFFFAOYSA-N
MW518.29 g/mol
LogP5.03
Rot. Bonds6

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

N-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-N-(2-fluoroethyl)methanesulfonamide (PubChem CID 11720520) has the molecular formula C13H11Cl2F6N5O2S2 and a molecular weight of 518.29 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-fluoroethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-N-(2-fluoroethyl)methanesulfonamide
PubChem CID11720520
Molecular FormulaC13H11Cl2F6N5O2S2
Molecular Weight518.29 g/mol
Exact Mass516.96
IUPAC NameN-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-N-(2-fluoroethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCF)c1c(C#N)nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C13H11Cl2F6N5O2S2/c1-29(27,28)25(3-2-16)12-10(6-22)24-26(13(12)23)11-8(14)4-7(5-9(11)15)30(17,18,19,20)21/h4-5H,2-3,23H2,1H3
InChIKeyOJJACCGOXIIXNE-UHFFFAOYSA-N
XLogP5.03
TPSA105.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.29
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-N-(2-fluoroethyl)methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-fluoroethyl)methanesulfonamide?
The IUPAC name of N-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-N-(2-fluoroethyl)methanesulfonamide (CID 11720520) is N-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-N-(2-fluoroethyl)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-fluoroethyl)methanesulfonamide?
The canonical SMILES for N-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-N-(2-fluoroethyl)methanesulfonamide is CS(=O)(=O)N(CCF)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-fluoroethyl)methanesulfonamide?
The InChIKey is OJJACCGOXIIXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2F6N5O2S2/c1-29(27,28)25(3-2-16)12-10(6-22)24-26(13(12)23)11-8(14)4-7(5-9(11)15)30(17,18,19,20)21/h4-5H,2-3,23H2,1H3.
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-fluoroethyl)methanesulfonamide?
N-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-N-(2-fluoroethyl)methanesulfonamide has a molecular weight of 518.29 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-fluoroethyl)methanesulfonamide is sourced from PubChem (CID 11720520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).