1-[3-[[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclobutyl]propan-2-one

C29H29F2NO4S — CID 159173354

About 1-[3-[[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclobutyl]propan-2-one

1-[3-[[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclobutyl]propan-2-one (PubChem CID 159173354) has the molecular formula C29H29F2NO4S and a molecular weight of 525.62 g/mol. Its IUPAC name is 1-[3-[[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclobutyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[3-[[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclobutyl]propan-2-one
• PubChem CID: 159173354
• Molecular Formula: C29H29F2NO4S
• Molecular Weight: 525.62 g/mol
• Exact Mass: 525.18
• IUPAC Name: 1-[3-[[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclobutyl]propan-2-one
• SMILES: CC(=O)CC1CC(C[C@H]2CN(S(=O)(=O)c3cccc(C)c3)c3cc(-c4cc(F)ccc4F)ccc3O2)C1
• InChI: InChI=1S/C29H29F2NO4S/c1-18-4-3-5-25(10-18)37(34,35)32-17-24(14-21-12-20(13-21)11-19(2)33)36-29-9-6-22(15-28(29)32)26-16-23(30)7-8-27(26)31/h3-10,15-16,20-21,24H,11-14,17H2,1-2H3/t20?,21?,24-/m0/s1
• InChIKey: KLYVRZVCCVFLGU-VUNKPPBISA-N
• XLogP: 6.29
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.62
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclobutyl]propan-2-one?

The IUPAC name of 1-[3-[[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclobutyl]propan-2-one (CID 159173354) is 1-[3-[[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclobutyl]propan-2-one.

What is the SMILES notation for 1-[3-[[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclobutyl]propan-2-one?

The canonical SMILES for 1-[3-[[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclobutyl]propan-2-one is CC(=O)CC1CC(C[C@H]2CN(S(=O)(=O)c3cccc(C)c3)c3cc(-c4cc(F)ccc4F)ccc3O2)C1.

What is the InChIKey of 1-[3-[[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclobutyl]propan-2-one?

The InChIKey is KLYVRZVCCVFLGU-VUNKPPBISA-N. The full InChI is InChI=1S/C29H29F2NO4S/c1-18-4-3-5-25(10-18)37(34,35)32-17-24(14-21-12-20(13-21)11-19(2)33)36-29-9-6-22(15-28(29)32)26-16-23(30)7-8-27(26)31/h3-10,15-16,20-21,24H,11-14,17H2,1-2H3/t20?,21?,24-/m0/s1.

What are the key properties of 1-[3-[[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclobutyl]propan-2-one?

1-[3-[[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclobutyl]propan-2-one has a molecular weight of 525.62 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclobutyl]propan-2-one is sourced from PubChem (CID 159173354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).