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

C18H15Cl2F5N6O2S2 — CID 140530545

IUPACN-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-N-(1-pyridin-4-ylethyl)methanesulfonamide
SMILESCC(c1ccncc1)N(c1c(C#N)nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c1N)S(C)(=O)=O
InChIInChI=1S/C18H15Cl2F5N6O2S2/c1-10(11-3-5-28-6-4-11)31(34(2,32)33)17-15(9-26)29-30(18(17)27)16-13(19)7-12(8-14(16)20)35(21,22,23,24)25/h3-8,10H,27H2,1-2H3
InChIKeySEPIHFMPGOJEEG-UHFFFAOYSA-N
MW577.39 g/mol
LogP6.21
Rot. Bonds6

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

N-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-N-(1-pyridin-4-ylethyl)methanesulfonamide (PubChem CID 140530545) has the molecular formula C18H15Cl2F5N6O2S2 and a molecular weight of 577.39 g/mol. Its IUPAC name is N-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-N-(1-pyridin-4-ylethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-N-(1-pyridin-4-ylethyl)methanesulfonamide
PubChem CID140530545
Molecular FormulaC18H15Cl2F5N6O2S2
Molecular Weight577.39 g/mol
Exact Mass576.00
IUPAC NameN-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-N-(1-pyridin-4-ylethyl)methanesulfonamide
SMILESCC(c1ccncc1)N(c1c(C#N)nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c1N)S(C)(=O)=O
InChIInChI=1S/C18H15Cl2F5N6O2S2/c1-10(11-3-5-28-6-4-11)31(34(2,32)33)17-15(9-26)29-30(18(17)27)16-13(19)7-12(8-14(16)20)35(21,22,23,24)25/h3-8,10H,27H2,1-2H3
InChIKeySEPIHFMPGOJEEG-UHFFFAOYSA-N
XLogP6.21
TPSA117.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.39
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-[2-(6-amino-3-pyridinyl)ethyl]methanesulfonamide
CID 11621297
N-[5-amino-1-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-3-cyanopyrazol-4-yl]-N-methylsulfonylmethanesulfonamide
CID 11713285
N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylmethanesulfonamide
CID 68514560
5-amino-1-[2,6-dichloro-4-(pentafluoro-lambda6-sulfanyl)phenyl]-4-(2,2-difluoro-1-methylsulfonylcyclopropyl)pyrazole-3-carbonitrile
CID 15980443
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
N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylethanesulfonamide
CID 11519040
5-amino-4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazole-3-carbonitrile
CID 140523192
methyl N-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylsulfonylcarbamate
CID 11518466
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-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-methylcarbamoyl] methanesulfonate
CID 91526675
5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-dimethylpyrazole-4-sulfonamide
CID 71694809

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-(1-pyridin-4-ylethyl)methanesulfonamide?
The IUPAC name of 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) is N-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-N-(1-pyridin-4-ylethyl)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-(1-pyridin-4-ylethyl)methanesulfonamide?
The canonical SMILES for N-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-N-(1-pyridin-4-ylethyl)methanesulfonamide is CC(c1ccncc1)N(c1c(C#N)nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c1N)S(C)(=O)=O.
What is the InChIKey of N-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-N-(1-pyridin-4-ylethyl)methanesulfonamide?
The InChIKey is SEPIHFMPGOJEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F5N6O2S2/c1-10(11-3-5-28-6-4-11)31(34(2,32)33)17-15(9-26)29-30(18(17)27)16-13(19)7-12(8-14(16)20)35(21,22,23,24)25/h3-8,10H,27H2,1-2H3.
What are the key properties of N-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-N-(1-pyridin-4-ylethyl)methanesulfonamide?
N-[5-amino-3-cyano-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]-N-(1-pyridin-4-ylethyl)methanesulfonamide has a molecular weight of 577.39 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(1-pyridin-4-ylethyl)methanesulfonamide is sourced from PubChem (CID 140530545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).