4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

C22H19ClF4N4O2S — CID 134585581

IUPAC4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(NCc2c(F)ccc(F)c2CN2CCC2)cc1F
InChIInChI=1S/C22H19ClF4N4O2S/c23-15-9-20(34(32,33)30-22-4-1-3-21(27)29-22)18(26)10-19(15)28-11-13-14(12-31-7-2-8-31)17(25)6-5-16(13)24/h1,3-6,9-10,28H,2,7-8,11-12H2,(H,29,30)
InChIKeyJWYKRJXUIXXNJL-UHFFFAOYSA-N
MW514.93 g/mol
LogP4.91
Rot. Bonds8

About 4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide

4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 134585581) has the molecular formula C22H19ClF4N4O2S and a molecular weight of 514.93 g/mol. Its IUPAC name is 4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID134585581
Molecular FormulaC22H19ClF4N4O2S
Molecular Weight514.93 g/mol
Exact Mass514.09
IUPAC Name4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(NCc2c(F)ccc(F)c2CN2CCC2)cc1F
InChIInChI=1S/C22H19ClF4N4O2S/c23-15-9-20(34(32,33)30-22-4-1-3-21(27)29-22)18(26)10-19(15)28-11-13-14(12-31-7-2-8-31)17(25)6-5-16(13)24/h1,3-6,9-10,28H,2,7-8,11-12H2,(H,29,30)
InChIKeyJWYKRJXUIXXNJL-UHFFFAOYSA-N
XLogP4.91
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.93
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (CID 134585581) is 4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is O=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(NCc2c(F)ccc(F)c2CN2CCC2)cc1F.
What is the InChIKey of 4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is JWYKRJXUIXXNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF4N4O2S/c23-15-9-20(34(32,33)30-22-4-1-3-21(27)29-22)18(26)10-19(15)28-11-13-14(12-31-7-2-8-31)17(25)6-5-16(13)24/h1,3-6,9-10,28H,2,7-8,11-12H2,(H,29,30).
What are the key properties of 4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 514.93 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 134585581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).