N-[3-[N-(2-aminoacetyl)-S-methylsulfonimidoyl]phenyl]-2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)benzamide

About N-[3-[N-(2-aminoacetyl)-S-methylsulfonimidoyl]phenyl]-2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)benzamide

N-[3-[N-(2-aminoacetyl)-S-methylsulfonimidoyl]phenyl]-2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)benzamide (PubChem CID 171072191) has the molecular formula C23H19F5N4O4S and a molecular weight of 542.49 g/mol. Its IUPAC name is N-[3-[N-(2-aminoacetyl)-S-methylsulfonimidoyl]phenyl]-2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name	N-[3-[N-(2-aminoacetyl)-S-methylsulfonimidoyl]phenyl]-2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)benzamide
PubChem CID	171072191
Molecular Formula	C23H19F5N4O4S
Molecular Weight	542.49 g/mol
Exact Mass	542.10
IUPAC Name	N-[3-[N-(2-aminoacetyl)-S-methylsulfonimidoyl]phenyl]-2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)benzamide
SMILES	Cc1nc(F)ccc1Oc1ccc(C(F)(F)F)c(F)c1C(=O)Nc1cccc([S@@](C)(=O)=NC(=O)CN)c1
InChI	InChI=1S/C23H19F5N4O4S/c1-12-16(8-9-18(24)30-12)36-17-7-6-15(23(26,27)28)21(25)20(17)22(34)31-13-4-3-5-14(10-13)37(2,35)32-19(33)11-29/h3-10H,11,29H2,1-2H3,(H,31,34)/t37-/m1/s1
InChIKey	QXOZZEZVROOOAV-DIPNUNPCSA-N
XLogP	4.67
TPSA	123.74 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.49
LogP ≤ 5	4.67
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 N-[3-[N-(2-aminoacetyl)-S-methylsulfonimidoyl]phenyl]-2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[N-(2-aminoacetyl)-S-methylsulfonimidoyl]phenyl]-2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)benzamide (CID 171072191) is N-[3-[N-(2-aminoacetyl)-S-methylsulfonimidoyl]phenyl]-2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[3-[N-(2-aminoacetyl)-S-methylsulfonimidoyl]phenyl]-2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)benzamide is Cc1nc(F)ccc1Oc1ccc(C(F)(F)F)c(F)c1C(=O)Nc1cccc([S@@](C)(=O)=NC(=O)CN)c1.

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

The InChIKey is QXOZZEZVROOOAV-DIPNUNPCSA-N. The full InChI is InChI=1S/C23H19F5N4O4S/c1-12-16(8-9-18(24)30-12)36-17-7-6-15(23(26,27)28)21(25)20(17)22(34)31-13-4-3-5-14(10-13)37(2,35)32-19(33)11-29/h3-10H,11,29H2,1-2H3,(H,31,34)/t37-/m1/s1.

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

N-[3-[N-(2-aminoacetyl)-S-methylsulfonimidoyl]phenyl]-2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)benzamide has a molecular weight of 542.49 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[N-(2-aminoacetyl)-S-methylsulfonimidoyl]phenyl]-2-fluoro-6-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 171072191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).