4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

C20H18F4N4O2S2 — CID 134585358

IUPAC4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1c(F)cc(NCc2c(F)ccc(F)c2CN2CCC2)cc1F
InChIInChI=1S/C20H18F4N4O2S2/c21-15-2-3-16(22)14(9-28-4-1-5-28)13(15)8-25-12-6-17(23)20(18(24)7-12)32(29,30)27-19-10-31-11-26-19/h2-3,6-7,10-11,25,27H,1,4-5,8-9H2
InChIKeyOTYLSXLIPYTHJE-UHFFFAOYSA-N
MW486.52 g/mol
LogP4.32
Rot. Bonds8

About 4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 134585358) has the molecular formula C20H18F4N4O2S2 and a molecular weight of 486.52 g/mol. Its IUPAC name is 4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID134585358
Molecular FormulaC20H18F4N4O2S2
Molecular Weight486.52 g/mol
Exact Mass486.08
IUPAC Name4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1c(F)cc(NCc2c(F)ccc(F)c2CN2CCC2)cc1F
InChIInChI=1S/C20H18F4N4O2S2/c21-15-2-3-16(22)14(9-28-4-1-5-28)13(15)8-25-12-6-17(23)20(18(24)7-12)32(29,30)27-19-10-31-11-26-19/h2-3,6-7,10-11,25,27H,1,4-5,8-9H2
InChIKeyOTYLSXLIPYTHJE-UHFFFAOYSA-N
XLogP4.32
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 134585358) is 4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is O=S(=O)(Nc1cscn1)c1c(F)cc(NCc2c(F)ccc(F)c2CN2CCC2)cc1F.
What is the InChIKey of 4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is OTYLSXLIPYTHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4O2S2/c21-15-2-3-16(22)14(9-28-4-1-5-28)13(15)8-25-12-6-17(23)20(18(24)7-12)32(29,30)27-19-10-31-11-26-19/h2-3,6-7,10-11,25,27H,1,4-5,8-9H2.
What are the key properties of 4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 486.52 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 134585358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).