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

C28H27F2NO4S — CID 147242970

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

1-cyclopropyl-4-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butan-2-one (PubChem CID 147242970) has the molecular formula C28H27F2NO4S and a molecular weight of 511.59 g/mol. Its IUPAC name is 1-cyclopropyl-4-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butan-2-one.

Molecular Properties

• Compound Name: 1-cyclopropyl-4-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butan-2-one
• PubChem CID: 147242970
• Molecular Formula: C28H27F2NO4S
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.16
• IUPAC Name: 1-cyclopropyl-4-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butan-2-one
• SMILES: Cc1cccc(S(=O)(=O)N2C[C@H](CCC(=O)CC3CC3)Oc3ccc(-c4cc(F)ccc4F)cc32)c1
• InChI: InChI=1S/C28H27F2NO4S/c1-18-3-2-4-24(13-18)36(33,34)31-17-23(10-9-22(32)14-19-5-6-19)35-28-12-7-20(15-27(28)31)25-16-21(29)8-11-26(25)30/h2-4,7-8,11-13,15-16,19,23H,5-6,9-10,14,17H2,1H3/t23-/m0/s1
• InChIKey: CLDHDLXABYXZSO-QHCPKHFHSA-N
• XLogP: 6.05
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-cyclopropyl-4-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butan-2-one (CID 147242970) is 1-cyclopropyl-4-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butan-2-one.

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

The canonical SMILES for 1-cyclopropyl-4-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butan-2-one is Cc1cccc(S(=O)(=O)N2C[C@H](CCC(=O)CC3CC3)Oc3ccc(-c4cc(F)ccc4F)cc32)c1.

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

The InChIKey is CLDHDLXABYXZSO-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H27F2NO4S/c1-18-3-2-4-24(13-18)36(33,34)31-17-23(10-9-22(32)14-19-5-6-19)35-28-12-7-20(15-27(28)31)25-16-21(29)8-11-26(25)30/h2-4,7-8,11-13,15-16,19,23H,5-6,9-10,14,17H2,1H3/t23-/m0/s1.

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

1-cyclopropyl-4-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butan-2-one has a molecular weight of 511.59 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-4-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butan-2-one is sourced from PubChem (CID 147242970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).