5-[(2S)-6-(2-chloro-3-fluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-hydroxy-2,2-dimethylpentan-3-one

C28H29ClFNO5S — CID 146738797

About 5-[(2S)-6-(2-chloro-3-fluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-hydroxy-2,2-dimethylpentan-3-one

5-[(2S)-6-(2-chloro-3-fluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-hydroxy-2,2-dimethylpentan-3-one (PubChem CID 146738797) has the molecular formula C28H29ClFNO5S and a molecular weight of 546.06 g/mol. Its IUPAC name is 5-[(2S)-6-(2-chloro-3-fluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-hydroxy-2,2-dimethylpentan-3-one.

Molecular Properties

• Compound Name: 5-[(2S)-6-(2-chloro-3-fluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-hydroxy-2,2-dimethylpentan-3-one
• PubChem CID: 146738797
• Molecular Formula: C28H29ClFNO5S
• Molecular Weight: 546.06 g/mol
• Exact Mass: 545.14
• IUPAC Name: 5-[(2S)-6-(2-chloro-3-fluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-hydroxy-2,2-dimethylpentan-3-one
• SMILES: Cc1cccc(S(=O)(=O)N2C[C@H](CCC(=O)C(C)(C)CO)Oc3ccc(-c4cccc(F)c4Cl)cc32)c1
• InChI: InChI=1S/C28H29ClFNO5S/c1-18-6-4-7-21(14-18)37(34,35)31-16-20(11-13-26(33)28(2,3)17-32)36-25-12-10-19(15-24(25)31)22-8-5-9-23(30)27(22)29/h4-10,12,14-15,20,32H,11,13,16-17H2,1-3H3/t20-/m0/s1
• InChIKey: RJYHYHSDNDBVOM-FQEVSTJZSA-N
• XLogP: 5.78
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.06
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-6-(2-chloro-3-fluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-hydroxy-2,2-dimethylpentan-3-one?

The IUPAC name of 5-[(2S)-6-(2-chloro-3-fluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-hydroxy-2,2-dimethylpentan-3-one (CID 146738797) is 5-[(2S)-6-(2-chloro-3-fluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-hydroxy-2,2-dimethylpentan-3-one.

What is the SMILES notation for 5-[(2S)-6-(2-chloro-3-fluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-hydroxy-2,2-dimethylpentan-3-one?

The canonical SMILES for 5-[(2S)-6-(2-chloro-3-fluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-hydroxy-2,2-dimethylpentan-3-one is Cc1cccc(S(=O)(=O)N2C[C@H](CCC(=O)C(C)(C)CO)Oc3ccc(-c4cccc(F)c4Cl)cc32)c1.

What is the InChIKey of 5-[(2S)-6-(2-chloro-3-fluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-hydroxy-2,2-dimethylpentan-3-one?

The InChIKey is RJYHYHSDNDBVOM-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H29ClFNO5S/c1-18-6-4-7-21(14-18)37(34,35)31-16-20(11-13-26(33)28(2,3)17-32)36-25-12-10-19(15-24(25)31)22-8-5-9-23(30)27(22)29/h4-10,12,14-15,20,32H,11,13,16-17H2,1-3H3/t20-/m0/s1.

What are the key properties of 5-[(2S)-6-(2-chloro-3-fluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-hydroxy-2,2-dimethylpentan-3-one?

5-[(2S)-6-(2-chloro-3-fluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-hydroxy-2,2-dimethylpentan-3-one has a molecular weight of 546.06 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S)-6-(2-chloro-3-fluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-hydroxy-2,2-dimethylpentan-3-one is sourced from PubChem (CID 146738797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).