N-[2-[(S)-methylsulfinimidoyl]ethyl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide

C24H19Cl3F3N3O2S — CID 25141657

About N-[2-[(S)-methylsulfinimidoyl]ethyl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide

N-[2-[(S)-methylsulfinimidoyl]ethyl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide (PubChem CID 25141657) has the molecular formula C24H19Cl3F3N3O2S and a molecular weight of 576.86 g/mol. Its IUPAC name is N-[2-[(S)-methylsulfinimidoyl]ethyl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(S)-methylsulfinimidoyl]ethyl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide
• PubChem CID: 25141657
• Molecular Formula: C24H19Cl3F3N3O2S
• Molecular Weight: 576.86 g/mol
• Exact Mass: 575.02
• IUPAC Name: N-[2-[(S)-methylsulfinimidoyl]ethyl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide
• SMILES: [H]/N=[S@@](\C)CCNC(=O)c1ccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)c2ccccc12
• InChI: InChI=1S/C24H19Cl3F3N3O2S/c1-36(31)9-8-32-22(34)17-7-6-16(14-4-2-3-5-15(14)17)20-12-23(35-33-20,24(28,29)30)13-10-18(25)21(27)19(26)11-13/h2-7,10-11,31H,8-9,12H2,1H3,(H,32,34)/t23?,36-/m0/s1
• InChIKey: XRYNRHYERUXDLC-IOZQYOLUSA-N
• XLogP: 7.12
• TPSA: 74.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.86
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(S)-methylsulfinimidoyl]ethyl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide?

The IUPAC name of N-[2-[(S)-methylsulfinimidoyl]ethyl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide (CID 25141657) is N-[2-[(S)-methylsulfinimidoyl]ethyl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide.

What is the SMILES notation for N-[2-[(S)-methylsulfinimidoyl]ethyl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide?

The canonical SMILES for N-[2-[(S)-methylsulfinimidoyl]ethyl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide is [H]/N=[S@@](\C)CCNC(=O)c1ccc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)c2ccccc12.

What is the InChIKey of N-[2-[(S)-methylsulfinimidoyl]ethyl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide?

The InChIKey is XRYNRHYERUXDLC-IOZQYOLUSA-N. The full InChI is InChI=1S/C24H19Cl3F3N3O2S/c1-36(31)9-8-32-22(34)17-7-6-16(14-4-2-3-5-15(14)17)20-12-23(35-33-20,24(28,29)30)13-10-18(25)21(27)19(26)11-13/h2-7,10-11,31H,8-9,12H2,1H3,(H,32,34)/t23?,36-/m0/s1.

What are the key properties of N-[2-[(S)-methylsulfinimidoyl]ethyl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide?

N-[2-[(S)-methylsulfinimidoyl]ethyl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide has a molecular weight of 576.86 g/mol, XLogP of 7.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(S)-methylsulfinimidoyl]ethyl]-4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 25141657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).