N-[(1S)-2,2,2-trifluoro-1-[4-[[2-(3-oxo-1,4-benzoxazin-4-yl)ethylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride

C20H23ClF3N3O4S — CID 118417111

About N-[(1S)-2,2,2-trifluoro-1-[4-[[2-(3-oxo-1,4-benzoxazin-4-yl)ethylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride

N-[(1S)-2,2,2-trifluoro-1-[4-[[2-(3-oxo-1,4-benzoxazin-4-yl)ethylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride (PubChem CID 118417111) has the molecular formula C20H23ClF3N3O4S and a molecular weight of 493.94 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trifluoro-1-[4-[[2-(3-oxo-1,4-benzoxazin-4-yl)ethylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(1S)-2,2,2-trifluoro-1-[4-[[2-(3-oxo-1,4-benzoxazin-4-yl)ethylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
• PubChem CID: 118417111
• Molecular Formula: C20H23ClF3N3O4S
• Molecular Weight: 493.94 g/mol
• Exact Mass: 493.10
• IUPAC Name: N-[(1S)-2,2,2-trifluoro-1-[4-[[2-(3-oxo-1,4-benzoxazin-4-yl)ethylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
• SMILES: CS(=O)(=O)N[C@@H](c1ccc(CNCCN2C(=O)COc3ccccc32)cc1)C(F)(F)F.Cl
• InChI: InChI=1S/C20H22F3N3O4S.ClH/c1-31(28,29)25-19(20(21,22)23)15-8-6-14(7-9-15)12-24-10-11-26-16-4-2-3-5-17(16)30-13-18(26)27;/h2-9,19,24-25H,10-13H2,1H3;1H/t19-;/m0./s1
• InChIKey: BTQATPXHUNHAIM-FYZYNONXSA-N
• XLogP: 2.78
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.94
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trifluoro-1-[4-[[2-(3-oxo-1,4-benzoxazin-4-yl)ethylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride?

The IUPAC name of N-[(1S)-2,2,2-trifluoro-1-[4-[[2-(3-oxo-1,4-benzoxazin-4-yl)ethylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride (CID 118417111) is N-[(1S)-2,2,2-trifluoro-1-[4-[[2-(3-oxo-1,4-benzoxazin-4-yl)ethylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride.

What is the SMILES notation for N-[(1S)-2,2,2-trifluoro-1-[4-[[2-(3-oxo-1,4-benzoxazin-4-yl)ethylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride?

The canonical SMILES for N-[(1S)-2,2,2-trifluoro-1-[4-[[2-(3-oxo-1,4-benzoxazin-4-yl)ethylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride is CS(=O)(=O)N[C@@H](c1ccc(CNCCN2C(=O)COc3ccccc32)cc1)C(F)(F)F.Cl.

What is the InChIKey of N-[(1S)-2,2,2-trifluoro-1-[4-[[2-(3-oxo-1,4-benzoxazin-4-yl)ethylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride?

The InChIKey is BTQATPXHUNHAIM-FYZYNONXSA-N. The full InChI is InChI=1S/C20H22F3N3O4S.ClH/c1-31(28,29)25-19(20(21,22)23)15-8-6-14(7-9-15)12-24-10-11-26-16-4-2-3-5-17(16)30-13-18(26)27;/h2-9,19,24-25H,10-13H2,1H3;1H/t19-;/m0./s1.

What are the key properties of N-[(1S)-2,2,2-trifluoro-1-[4-[[2-(3-oxo-1,4-benzoxazin-4-yl)ethylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride?

N-[(1S)-2,2,2-trifluoro-1-[4-[[2-(3-oxo-1,4-benzoxazin-4-yl)ethylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride has a molecular weight of 493.94 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2,2,2-trifluoro-1-[4-[[2-(3-oxo-1,4-benzoxazin-4-yl)ethylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 118417111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).