2,6-difluoro-4-[[2-fluoro-6-(1-methylazetidin-3-yl)oxyphenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide

C20H19F3N4O3S2 — CID 134585434

IUPAC2,6-difluoro-4-[[2-fluoro-6-(1-methylazetidin-3-yl)oxyphenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCN1CC(Oc2cccc(F)c2CNc2cc(F)c(S(=O)(=O)Nc3cscn3)c(F)c2)C1
InChIInChI=1S/C20H19F3N4O3S2/c1-27-8-13(9-27)30-18-4-2-3-15(21)14(18)7-24-12-5-16(22)20(17(23)6-12)32(28,29)26-19-10-31-11-25-19/h2-6,10-11,13,24,26H,7-9H2,1H3
InChIKeyPKPYBXQIIDKBLJ-UHFFFAOYSA-N
MW484.53 g/mol
LogP3.67
Rot. Bonds8

About 2,6-difluoro-4-[[2-fluoro-6-(1-methylazetidin-3-yl)oxyphenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide

2,6-difluoro-4-[[2-fluoro-6-(1-methylazetidin-3-yl)oxyphenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 134585434) has the molecular formula C20H19F3N4O3S2 and a molecular weight of 484.53 g/mol. Its IUPAC name is 2,6-difluoro-4-[[2-fluoro-6-(1-methylazetidin-3-yl)oxyphenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-4-[[2-fluoro-6-(1-methylazetidin-3-yl)oxyphenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID134585434
Molecular FormulaC20H19F3N4O3S2
Molecular Weight484.53 g/mol
Exact Mass484.09
IUPAC Name2,6-difluoro-4-[[2-fluoro-6-(1-methylazetidin-3-yl)oxyphenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCN1CC(Oc2cccc(F)c2CNc2cc(F)c(S(=O)(=O)Nc3cscn3)c(F)c2)C1
InChIInChI=1S/C20H19F3N4O3S2/c1-27-8-13(9-27)30-18-4-2-3-15(21)14(18)7-24-12-5-16(22)20(17(23)6-12)32(28,29)26-19-10-31-11-25-19/h2-6,10-11,13,24,26H,7-9H2,1H3
InChIKeyPKPYBXQIIDKBLJ-UHFFFAOYSA-N
XLogP3.67
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[[2-fluoro-6-(1-methylazetidin-3-yl)oxyphenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 2,6-difluoro-4-[[2-fluoro-6-(1-methylazetidin-3-yl)oxyphenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 134585434) is 2,6-difluoro-4-[[2-fluoro-6-(1-methylazetidin-3-yl)oxyphenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 2,6-difluoro-4-[[2-fluoro-6-(1-methylazetidin-3-yl)oxyphenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 2,6-difluoro-4-[[2-fluoro-6-(1-methylazetidin-3-yl)oxyphenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is CN1CC(Oc2cccc(F)c2CNc2cc(F)c(S(=O)(=O)Nc3cscn3)c(F)c2)C1.
What is the InChIKey of 2,6-difluoro-4-[[2-fluoro-6-(1-methylazetidin-3-yl)oxyphenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is PKPYBXQIIDKBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3S2/c1-27-8-13(9-27)30-18-4-2-3-15(21)14(18)7-24-12-5-16(22)20(17(23)6-12)32(28,29)26-19-10-31-11-25-19/h2-6,10-11,13,24,26H,7-9H2,1H3.
What are the key properties of 2,6-difluoro-4-[[2-fluoro-6-(1-methylazetidin-3-yl)oxyphenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
2,6-difluoro-4-[[2-fluoro-6-(1-methylazetidin-3-yl)oxyphenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 484.53 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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]-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 134585434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).