2,6-difluoro-4-[[2-fluoro-6-(2-methyl-4-pyridinyl)phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide

C22H17F3N4O2S2 — CID 134585274

IUPAC2,6-difluoro-4-[[2-fluoro-6-(2-methyl-4-pyridinyl)phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCc1cc(-c2cccc(F)c2CNc2cc(F)c(S(=O)(=O)Nc3cscn3)c(F)c2)ccn1
InChIInChI=1S/C22H17F3N4O2S2/c1-13-7-14(5-6-26-13)16-3-2-4-18(23)17(16)10-27-15-8-19(24)22(20(25)9-15)33(30,31)29-21-11-32-12-28-21/h2-9,11-12,27,29H,10H2,1H3
InChIKeyPPLRCNOFRIPHTH-UHFFFAOYSA-N
MW490.53 g/mol
LogP5.34
Rot. Bonds7

About 2,6-difluoro-4-[[2-fluoro-6-(2-methyl-4-pyridinyl)phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide

2,6-difluoro-4-[[2-fluoro-6-(2-methyl-4-pyridinyl)phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 134585274) has the molecular formula C22H17F3N4O2S2 and a molecular weight of 490.53 g/mol. Its IUPAC name is 2,6-difluoro-4-[[2-fluoro-6-(2-methyl-4-pyridinyl)phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-4-[[2-fluoro-6-(2-methyl-4-pyridinyl)phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID134585274
Molecular FormulaC22H17F3N4O2S2
Molecular Weight490.53 g/mol
Exact Mass490.07
IUPAC Name2,6-difluoro-4-[[2-fluoro-6-(2-methyl-4-pyridinyl)phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCc1cc(-c2cccc(F)c2CNc2cc(F)c(S(=O)(=O)Nc3cscn3)c(F)c2)ccn1
InChIInChI=1S/C22H17F3N4O2S2/c1-13-7-14(5-6-26-13)16-3-2-4-18(23)17(16)10-27-15-8-19(24)22(20(25)9-15)33(30,31)29-21-11-32-12-28-21/h2-9,11-12,27,29H,10H2,1H3
InChIKeyPPLRCNOFRIPHTH-UHFFFAOYSA-N
XLogP5.34
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.53
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585358
2,6-Difluoro-N-{2-fluoro-3-[2-(1-methylethyl)-5-(2-{[2-(methylsulfonyl)ethyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 57989641
2,6-Difluoro-N-{3-[2-(1-methylethyl)-5-(2-{[2-(methylsulfonyl)ethyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 57989894
2,6-Difluoro-N-{2-fluoro-5-[2-(1-methylethyl)-5-(2-{[2-(methylsulfonyl)ethyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 57989790
N-{5-[2-(1,1-Dimethylethyl)-5-(2-{[2-(methylsulfonyl)ethyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]-2-fluorophenyl}-2,6-difluorobenzenesulfonamide
CID 57989971
3-[5-amino-6-(2-methyl-1,3-thiazol-5-yl)pyrazin-2-yl]-N-(4,4-difluorocyclohexyl)-4-methylbenzenesulfonamide
CID 118470493
4-[[2-[(2,2-dimethylazetidin-1-yl)methyl]-6-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585236
4-[[(1S)-1-(5-cyano-2-fluorophenyl)ethyl]amino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585363
2,6-difluoro-4-[[2-fluoro-6-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585536
2,6-difluoro-4-[[(1S)-1-(2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585678
4-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585831
2,5-difluoro-4-[[(6S)-5-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 137645851

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[[2-fluoro-6-(2-methyl-4-pyridinyl)phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 2,6-difluoro-4-[[2-fluoro-6-(2-methyl-4-pyridinyl)phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 134585274) is 2,6-difluoro-4-[[2-fluoro-6-(2-methyl-4-pyridinyl)phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 2,6-difluoro-4-[[2-fluoro-6-(2-methyl-4-pyridinyl)phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 2,6-difluoro-4-[[2-fluoro-6-(2-methyl-4-pyridinyl)phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is Cc1cc(-c2cccc(F)c2CNc2cc(F)c(S(=O)(=O)Nc3cscn3)c(F)c2)ccn1.
What is the InChIKey of 2,6-difluoro-4-[[2-fluoro-6-(2-methyl-4-pyridinyl)phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is PPLRCNOFRIPHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O2S2/c1-13-7-14(5-6-26-13)16-3-2-4-18(23)17(16)10-27-15-8-19(24)22(20(25)9-15)33(30,31)29-21-11-32-12-28-21/h2-9,11-12,27,29H,10H2,1H3.
What are the key properties of 2,6-difluoro-4-[[2-fluoro-6-(2-methyl-4-pyridinyl)phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
2,6-difluoro-4-[[2-fluoro-6-(2-methyl-4-pyridinyl)phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 490.53 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[[2-fluoro-6-(2-methyl-4-pyridinyl)phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 134585274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).