N-[5-amino-1-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-3-cyanopyrazol-4-yl]-N-methylsulfonylmethanesulfonamide

C12H11ClF5N5O4S3 — CID 11713285

IUPACN-[5-amino-1-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-3-cyanopyrazol-4-yl]-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(c1c(C#N)nn(-c2ccc(S(F)(F)(F)(F)F)cc2Cl)c1N)S(C)(=O)=O
InChIInChI=1S/C12H11ClF5N5O4S3/c1-28(24,25)23(29(2,26)27)11-9(6-19)21-22(12(11)20)10-4-3-7(5-8(10)13)30(14,15,16,17)18/h3-5H,20H2,1-2H3
InChIKeyGNMLHEUPVZZSMZ-UHFFFAOYSA-N
MW515.90 g/mol
LogP3.36
Rot. Bonds5

About N-[5-amino-1-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-3-cyanopyrazol-4-yl]-N-methylsulfonylmethanesulfonamide

N-[5-amino-1-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-3-cyanopyrazol-4-yl]-N-methylsulfonylmethanesulfonamide (PubChem CID 11713285) has the molecular formula C12H11ClF5N5O4S3 and a molecular weight of 515.90 g/mol. Its IUPAC name is N-[5-amino-1-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-3-cyanopyrazol-4-yl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-amino-1-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-3-cyanopyrazol-4-yl]-N-methylsulfonylmethanesulfonamide
PubChem CID11713285
Molecular FormulaC12H11ClF5N5O4S3
Molecular Weight515.90 g/mol
Exact Mass514.96
IUPAC NameN-[5-amino-1-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-3-cyanopyrazol-4-yl]-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(c1c(C#N)nn(-c2ccc(S(F)(F)(F)(F)F)cc2Cl)c1N)S(C)(=O)=O
InChIInChI=1S/C12H11ClF5N5O4S3/c1-28(24,25)23(29(2,26)27)11-9(6-19)21-22(12(11)20)10-4-3-7(5-8(10)13)30(14,15,16,17)18/h3-5H,20H2,1-2H3
InChIKeyGNMLHEUPVZZSMZ-UHFFFAOYSA-N
XLogP3.36
TPSA139.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.90
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-N-(2-fluoroethyl)methanesulfonamide
CID 11720520
N-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-N-(1-pyridin-4-ylethyl)methanesulfonamide
CID 140530545
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
N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylethanesulfonamide
CID 11519040
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
5-amino-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-4-(2,2-difluoro-1-methylsulfonylcyclopropyl)pyrazole-3-carbonitrile
CID 15980443
N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylmethanesulfonamide
CID 68514560
N'-[4-[2-bromoethyl(methylsulfonyl)amino]-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-5-yl]-N,N-dimethylmethanimidamide
CID 140530540
5-amino-1-[2-chloro-4-(trifluoromethyl)phenyl]-4-methylsulfanylpyrazole-3-carbonitrile
CID 18005349
methyl N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylcarbamate
CID 11518466
5-amino-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazole-3-carbonitrile
CID 140523192
[[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-methylcarbamoyl] methanesulfonate
CID 91526675

Frequently Asked Questions

What is the IUPAC name of N-[5-amino-1-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-3-cyanopyrazol-4-yl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[5-amino-1-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-3-cyanopyrazol-4-yl]-N-methylsulfonylmethanesulfonamide (CID 11713285) is N-[5-amino-1-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-3-cyanopyrazol-4-yl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[5-amino-1-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-3-cyanopyrazol-4-yl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[5-amino-1-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-3-cyanopyrazol-4-yl]-N-methylsulfonylmethanesulfonamide is CS(=O)(=O)N(c1c(C#N)nn(-c2ccc(S(F)(F)(F)(F)F)cc2Cl)c1N)S(C)(=O)=O.
What is the InChIKey of N-[5-amino-1-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-3-cyanopyrazol-4-yl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is GNMLHEUPVZZSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF5N5O4S3/c1-28(24,25)23(29(2,26)27)11-9(6-19)21-22(12(11)20)10-4-3-7(5-8(10)13)30(14,15,16,17)18/h3-5H,20H2,1-2H3.
What are the key properties of N-[5-amino-1-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-3-cyanopyrazol-4-yl]-N-methylsulfonylmethanesulfonamide?
N-[5-amino-1-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-3-cyanopyrazol-4-yl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 515.90 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-amino-1-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-3-cyanopyrazol-4-yl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 11713285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).