(2S)-2-[(1-benzylazetidin-3-yl)methyl]-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine

C33H31F3N2O4S — CID 148969139

About (2S)-2-[(1-benzylazetidin-3-yl)methyl]-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine

(2S)-2-[(1-benzylazetidin-3-yl)methyl]-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 148969139) has the molecular formula C33H31F3N2O4S and a molecular weight of 608.68 g/mol. Its IUPAC name is (2S)-2-[(1-benzylazetidin-3-yl)methyl]-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: (2S)-2-[(1-benzylazetidin-3-yl)methyl]-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 148969139
• Molecular Formula: C33H31F3N2O4S
• Molecular Weight: 608.68 g/mol
• Exact Mass: 608.20
• IUPAC Name: (2S)-2-[(1-benzylazetidin-3-yl)methyl]-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
• SMILES: Cc1cccc(S(=O)(=O)N2C[C@H](CC3CN(Cc4ccccc4)C3)Oc3ccc(-c4cc(F)cc(OC(F)F)c4)cc32)c1
• InChI: InChI=1S/C33H31F3N2O4S/c1-22-6-5-9-30(12-22)43(39,40)38-21-29(13-24-19-37(20-24)18-23-7-3-2-4-8-23)41-32-11-10-25(16-31(32)38)26-14-27(34)17-28(15-26)42-33(35)36/h2-12,14-17,24,29,33H,13,18-21H2,1H3/t29-/m0/s1
• InChIKey: PTNHLLVIZSLQAZ-LJAQVGFWSA-N
• XLogP: 6.88
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.68
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-benzylazetidin-3-yl)methyl]-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of (2S)-2-[(1-benzylazetidin-3-yl)methyl]-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine (CID 148969139) is (2S)-2-[(1-benzylazetidin-3-yl)methyl]-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for (2S)-2-[(1-benzylazetidin-3-yl)methyl]-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for (2S)-2-[(1-benzylazetidin-3-yl)methyl]-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine is Cc1cccc(S(=O)(=O)N2C[C@H](CC3CN(Cc4ccccc4)C3)Oc3ccc(-c4cc(F)cc(OC(F)F)c4)cc32)c1.

What is the InChIKey of (2S)-2-[(1-benzylazetidin-3-yl)methyl]-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?

The InChIKey is PTNHLLVIZSLQAZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H31F3N2O4S/c1-22-6-5-9-30(12-22)43(39,40)38-21-29(13-24-19-37(20-24)18-23-7-3-2-4-8-23)41-32-11-10-25(16-31(32)38)26-14-27(34)17-28(15-26)42-33(35)36/h2-12,14-17,24,29,33H,13,18-21H2,1H3/t29-/m0/s1.

What are the key properties of (2S)-2-[(1-benzylazetidin-3-yl)methyl]-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine?

(2S)-2-[(1-benzylazetidin-3-yl)methyl]-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 608.68 g/mol, XLogP of 6.88, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1-benzylazetidin-3-yl)methyl]-6-[3-(difluoromethoxy)-5-fluorophenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 148969139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).