[[2,6-difluoro-4-[[2-fluoro-6-(1-methylazetidin-3-yl)oxyphenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate

C21H19F3N4O5S2 — CID 134585629

IUPAC[[2,6-difluoro-4-[[2-fluoro-6-(1-methylazetidin-3-yl)oxyphenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate
SMILESCN1CC(Oc2cccc(F)c2CNc2cc(F)c(S(=O)(=O)N(OC=O)c3cscn3)c(F)c2)C1
InChIInChI=1S/C21H19F3N4O5S2/c1-27-8-14(9-27)33-19-4-2-3-16(22)15(19)7-25-13-5-17(23)21(18(24)6-13)35(30,31)28(32-12-29)20-10-34-11-26-20/h2-6,10-12,14,25H,7-9H2,1H3
InChIKeyXGZJVHBNPTVXHO-UHFFFAOYSA-N
MW528.53 g/mol
LogP3.15
Rot. Bonds10

About [[2,6-difluoro-4-[[2-fluoro-6-(1-methylazetidin-3-yl)oxyphenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate

[[2,6-difluoro-4-[[2-fluoro-6-(1-methylazetidin-3-yl)oxyphenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate (PubChem CID 134585629) has the molecular formula C21H19F3N4O5S2 and a molecular weight of 528.53 g/mol. Its IUPAC name is [[2,6-difluoro-4-[[2-fluoro-6-(1-methylazetidin-3-yl)oxyphenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate.

Molecular Properties

Compound Name[[2,6-difluoro-4-[[2-fluoro-6-(1-methylazetidin-3-yl)oxyphenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate
PubChem CID134585629
Molecular FormulaC21H19F3N4O5S2
Molecular Weight528.53 g/mol
Exact Mass528.07
IUPAC Name[[2,6-difluoro-4-[[2-fluoro-6-(1-methylazetidin-3-yl)oxyphenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate
SMILESCN1CC(Oc2cccc(F)c2CNc2cc(F)c(S(=O)(=O)N(OC=O)c3cscn3)c(F)c2)C1
InChIInChI=1S/C21H19F3N4O5S2/c1-27-8-14(9-27)33-19-4-2-3-16(22)15(19)7-25-13-5-17(23)21(18(24)6-13)35(30,31)28(32-12-29)20-10-34-11-26-20/h2-6,10-12,14,25H,7-9H2,1H3
InChIKeyXGZJVHBNPTVXHO-UHFFFAOYSA-N
XLogP3.15
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.53
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[2,6-difluoro-4-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate
CID 134586095
3,5-difluoro-N-[[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]phenyl]methyl]-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline
CID 160826613
2,6-difluoro-4-[[2-fluoro-6-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585192
2,6-difluoro-4-[[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585332
[[4-[[2-(azetidin-1-ylmethyl)-4,5-difluorophenyl]methylamino]-5-chloro-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate
CID 134585926
tert-butyl N-[4-[[2-chloro-6-(morpholin-4-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 134602328
4-[[2-(2-azabicyclo[2.1.1]hex-3-en-2-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 155061407
tert-butyl N-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 146878100
[4-[[2-chloro-6-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
CID 134586553
4-[[2-[(dimethylamino)methyl]-6-fluoro-3-methoxyphenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 155061433
4-[[2-(azetidin-1-ylmethyl)-3-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585958
tert-butyl N-[4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 155061420

Frequently Asked Questions

What is the IUPAC name of [[2,6-difluoro-4-[[2-fluoro-6-(1-methylazetidin-3-yl)oxyphenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate?
The IUPAC name of [[2,6-difluoro-4-[[2-fluoro-6-(1-methylazetidin-3-yl)oxyphenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate (CID 134585629) is [[2,6-difluoro-4-[[2-fluoro-6-(1-methylazetidin-3-yl)oxyphenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate.
What is the SMILES notation for [[2,6-difluoro-4-[[2-fluoro-6-(1-methylazetidin-3-yl)oxyphenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate?
The canonical SMILES for [[2,6-difluoro-4-[[2-fluoro-6-(1-methylazetidin-3-yl)oxyphenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate is CN1CC(Oc2cccc(F)c2CNc2cc(F)c(S(=O)(=O)N(OC=O)c3cscn3)c(F)c2)C1.
What is the InChIKey of [[2,6-difluoro-4-[[2-fluoro-6-(1-methylazetidin-3-yl)oxyphenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate?
The InChIKey is XGZJVHBNPTVXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O5S2/c1-27-8-14(9-27)33-19-4-2-3-16(22)15(19)7-25-13-5-17(23)21(18(24)6-13)35(30,31)28(32-12-29)20-10-34-11-26-20/h2-6,10-12,14,25H,7-9H2,1H3.
What are the key properties of [[2,6-difluoro-4-[[2-fluoro-6-(1-methylazetidin-3-yl)oxyphenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate?
[[2,6-difluoro-4-[[2-fluoro-6-(1-methylazetidin-3-yl)oxyphenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate has a molecular weight of 528.53 g/mol, XLogP of 3.15, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,6-difluoro-4-[[2-fluoro-6-(1-methylazetidin-3-yl)oxyphenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate is sourced from PubChem (CID 134585629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).