1-[(2S)-6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine

C24H21F5N2O4S — CID 166991537

About 1-[(2S)-6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine

1-[(2S)-6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine (PubChem CID 166991537) has the molecular formula C24H21F5N2O4S and a molecular weight of 528.50 g/mol. Its IUPAC name is 1-[(2S)-6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine.

Molecular Properties

• Compound Name: 1-[(2S)-6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine
• PubChem CID: 166991537
• Molecular Formula: C24H21F5N2O4S
• Molecular Weight: 528.50 g/mol
• Exact Mass: 528.11
• IUPAC Name: 1-[(2S)-6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine
• SMILES: CNC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC)c3F)ccc2O1
• InChI: InChI=1S/C24H21F5N2O4S/c1-30-12-17-13-31(36(32,33)18-5-3-4-15(9-18)24(27,28)29)20-8-14(6-7-21(20)35-17)19-10-16(25)11-22(34-2)23(19)26/h3-11,17,30H,12-13H2,1-2H3/t17-/m0/s1
• InChIKey: RJNSBYUTEHELLH-KRWDZBQOSA-N
• XLogP: 4.83
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.50
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine?

The IUPAC name of 1-[(2S)-6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine (CID 166991537) is 1-[(2S)-6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine.

What is the SMILES notation for 1-[(2S)-6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine?

The canonical SMILES for 1-[(2S)-6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine is CNC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC)c3F)ccc2O1.

What is the InChIKey of 1-[(2S)-6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine?

The InChIKey is RJNSBYUTEHELLH-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H21F5N2O4S/c1-30-12-17-13-31(36(32,33)18-5-3-4-15(9-18)24(27,28)29)20-8-14(6-7-21(20)35-17)19-10-16(25)11-22(34-2)23(19)26/h3-11,17,30H,12-13H2,1-2H3/t17-/m0/s1.

What are the key properties of 1-[(2S)-6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine?

1-[(2S)-6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine has a molecular weight of 528.50 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-6-(2,5-difluoro-3-methoxyphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-N-methylmethanamine is sourced from PubChem (CID 166991537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).