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

C22H20ClF3N4O2S — CID 134585400

IUPAC4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(NCc2c(F)cccc2CN2CCC2)cc1F
InChIInChI=1S/C22H20ClF3N4O2S/c23-16-10-20(33(31,32)29-22-7-2-6-21(26)28-22)18(25)11-19(16)27-12-15-14(4-1-5-17(15)24)13-30-8-3-9-30/h1-2,4-7,10-11,27H,3,8-9,12-13H2,(H,28,29)
InChIKeyOBWWZLACBJQTJD-UHFFFAOYSA-N
MW496.94 g/mol
LogP4.77
Rot. Bonds8

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

4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 134585400) has the molecular formula C22H20ClF3N4O2S and a molecular weight of 496.94 g/mol. Its IUPAC name is 4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID134585400
Molecular FormulaC22H20ClF3N4O2S
Molecular Weight496.94 g/mol
Exact Mass496.09
IUPAC Name4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(NCc2c(F)cccc2CN2CCC2)cc1F
InChIInChI=1S/C22H20ClF3N4O2S/c23-16-10-20(33(31,32)29-22-7-2-6-21(26)28-22)18(25)11-19(16)27-12-15-14(4-1-5-17(15)24)13-30-8-3-9-30/h1-2,4-7,10-11,27H,3,8-9,12-13H2,(H,28,29)
InChIKeyOBWWZLACBJQTJD-UHFFFAOYSA-N
XLogP4.77
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.94
LogP ≤ 54.77
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)-6-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (CID 134585400) is 4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is O=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(NCc2c(F)cccc2CN2CCC2)cc1F.
What is the InChIKey of 4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is OBWWZLACBJQTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O2S/c23-16-10-20(33(31,32)29-22-7-2-6-21(26)28-22)18(25)11-19(16)27-12-15-14(4-1-5-17(15)24)13-30-8-3-9-30/h1-2,4-7,10-11,27H,3,8-9,12-13H2,(H,28,29).
What are the key properties of 4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 496.94 g/mol, XLogP of 4.77, 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)-6-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 134585400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).