5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-(2-hydroxyacetyl)-S-methylsulfonimidoyl]phenyl]-4-(trifluoromethyl)benzamide

About 5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-(2-hydroxyacetyl)-S-methylsulfonimidoyl]phenyl]-4-(trifluoromethyl)benzamide

5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-(2-hydroxyacetyl)-S-methylsulfonimidoyl]phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 171071901) has the molecular formula C23H18ClF4N3O5S and a molecular weight of 559.93 g/mol. Its IUPAC name is 5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-(2-hydroxyacetyl)-S-methylsulfonimidoyl]phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name	5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-(2-hydroxyacetyl)-S-methylsulfonimidoyl]phenyl]-4-(trifluoromethyl)benzamide
PubChem CID	171071901
Molecular Formula	C23H18ClF4N3O5S
Molecular Weight	559.93 g/mol
Exact Mass	559.06
IUPAC Name	5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-(2-hydroxyacetyl)-S-methylsulfonimidoyl]phenyl]-4-(trifluoromethyl)benzamide
SMILES	Cc1nc(F)ccc1Oc1cc(C(F)(F)F)c(Cl)cc1C(=O)Nc1cccc([S@@](C)(=O)=NC(=O)CO)c1
InChI	InChI=1S/C23H18ClF4N3O5S/c1-12-18(6-7-20(25)29-12)36-19-10-16(23(26,27)28)17(24)9-15(19)22(34)30-13-4-3-5-14(8-13)37(2,35)31-21(33)11-32/h3-10,32H,11H2,1-2H3,(H,30,34)/t37-/m1/s1
InChIKey	HBZWVPFOXXFWHE-DIPNUNPCSA-N
XLogP	5.22
TPSA	117.95 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.93
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-(2-hydroxyacetyl)-S-methylsulfonimidoyl]phenyl]-4-(trifluoromethyl)benzamide?

The IUPAC name of 5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-(2-hydroxyacetyl)-S-methylsulfonimidoyl]phenyl]-4-(trifluoromethyl)benzamide (CID 171071901) is 5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-(2-hydroxyacetyl)-S-methylsulfonimidoyl]phenyl]-4-(trifluoromethyl)benzamide.

What is the SMILES notation for 5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-(2-hydroxyacetyl)-S-methylsulfonimidoyl]phenyl]-4-(trifluoromethyl)benzamide?

The canonical SMILES for 5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-(2-hydroxyacetyl)-S-methylsulfonimidoyl]phenyl]-4-(trifluoromethyl)benzamide is Cc1nc(F)ccc1Oc1cc(C(F)(F)F)c(Cl)cc1C(=O)Nc1cccc([S@@](C)(=O)=NC(=O)CO)c1.

What is the InChIKey of 5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-(2-hydroxyacetyl)-S-methylsulfonimidoyl]phenyl]-4-(trifluoromethyl)benzamide?

The InChIKey is HBZWVPFOXXFWHE-DIPNUNPCSA-N. The full InChI is InChI=1S/C23H18ClF4N3O5S/c1-12-18(6-7-20(25)29-12)36-19-10-16(23(26,27)28)17(24)9-15(19)22(34)30-13-4-3-5-14(8-13)37(2,35)31-21(33)11-32/h3-10,32H,11H2,1-2H3,(H,30,34)/t37-/m1/s1.

What are the key properties of 5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-(2-hydroxyacetyl)-S-methylsulfonimidoyl]phenyl]-4-(trifluoromethyl)benzamide?

5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-(2-hydroxyacetyl)-S-methylsulfonimidoyl]phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 559.93 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-(2-hydroxyacetyl)-S-methylsulfonimidoyl]phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 171071901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).