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

C22H21ClF2N4O2S — CID 134585336

IUPAC4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(NCc2ccccc2CN2CCC2)cc1F
InChIInChI=1S/C22H21ClF2N4O2S/c23-17-11-20(32(30,31)28-22-8-3-7-21(25)27-22)18(24)12-19(17)26-13-15-5-1-2-6-16(15)14-29-9-4-10-29/h1-3,5-8,11-12,26H,4,9-10,13-14H2,(H,27,28)
InChIKeyHTAYXPPAYZCKKD-UHFFFAOYSA-N
MW478.95 g/mol
LogP4.63
Rot. Bonds8

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

4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 134585336) has the molecular formula C22H21ClF2N4O2S and a molecular weight of 478.95 g/mol. Its IUPAC name is 4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID134585336
Molecular FormulaC22H21ClF2N4O2S
Molecular Weight478.95 g/mol
Exact Mass478.10
IUPAC Name4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(NCc2ccccc2CN2CCC2)cc1F
InChIInChI=1S/C22H21ClF2N4O2S/c23-17-11-20(32(30,31)28-22-8-3-7-21(25)27-22)18(24)12-19(17)26-13-15-5-1-2-6-16(15)14-29-9-4-10-29/h1-3,5-8,11-12,26H,4,9-10,13-14H2,(H,27,28)
InChIKeyHTAYXPPAYZCKKD-UHFFFAOYSA-N
XLogP4.63
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.95
LogP ≤ 54.63
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)phenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide (CID 134585336) is 4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is O=S(=O)(Nc1cccc(F)n1)c1cc(Cl)c(NCc2ccccc2CN2CCC2)cc1F.
What is the InChIKey of 4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is HTAYXPPAYZCKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N4O2S/c23-17-11-20(32(30,31)28-22-8-3-7-21(25)27-22)18(24)12-19(17)26-13-15-5-1-2-6-16(15)14-29-9-4-10-29/h1-3,5-8,11-12,26H,4,9-10,13-14H2,(H,27,28).
What are the key properties of 4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide?
4-[[2-(azetidin-1-ylmethyl)phenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 478.95 g/mol, XLogP of 4.63, 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)phenyl]methylamino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 134585336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).