7-[(2S)-6-(3-chlorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-5-oxoheptanoic acid

C28H28ClNO6S — CID 159620894

About 7-[(2S)-6-(3-chlorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-5-oxoheptanoic acid

7-[(2S)-6-(3-chlorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-5-oxoheptanoic acid (PubChem CID 159620894) has the molecular formula C28H28ClNO6S and a molecular weight of 542.05 g/mol. Its IUPAC name is 7-[(2S)-6-(3-chlorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-5-oxoheptanoic acid.

Molecular Properties

• Compound Name: 7-[(2S)-6-(3-chlorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-5-oxoheptanoic acid
• PubChem CID: 159620894
• Molecular Formula: C28H28ClNO6S
• Molecular Weight: 542.05 g/mol
• Exact Mass: 541.13
• IUPAC Name: 7-[(2S)-6-(3-chlorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-5-oxoheptanoic acid
• SMILES: Cc1cccc(S(=O)(=O)N2C[C@H](CCC(=O)CCCC(=O)O)Oc3ccc(-c4cccc(Cl)c4)cc32)c1
• InChI: InChI=1S/C28H28ClNO6S/c1-19-5-2-9-25(15-19)37(34,35)30-18-24(13-12-23(31)8-4-10-28(32)33)36-27-14-11-21(17-26(27)30)20-6-3-7-22(29)16-20/h2-3,5-7,9,11,14-17,24H,4,8,10,12-13,18H2,1H3,(H,32,33)/t24-/m0/s1
• InChIKey: MNWIELRYQHWXIE-DEOSSOPVSA-N
• XLogP: 5.88
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.05
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-6-(3-chlorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-5-oxoheptanoic acid?

The IUPAC name of 7-[(2S)-6-(3-chlorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-5-oxoheptanoic acid (CID 159620894) is 7-[(2S)-6-(3-chlorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-5-oxoheptanoic acid.

What is the SMILES notation for 7-[(2S)-6-(3-chlorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-5-oxoheptanoic acid?

The canonical SMILES for 7-[(2S)-6-(3-chlorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-5-oxoheptanoic acid is Cc1cccc(S(=O)(=O)N2C[C@H](CCC(=O)CCCC(=O)O)Oc3ccc(-c4cccc(Cl)c4)cc32)c1.

What is the InChIKey of 7-[(2S)-6-(3-chlorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-5-oxoheptanoic acid?

The InChIKey is MNWIELRYQHWXIE-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H28ClNO6S/c1-19-5-2-9-25(15-19)37(34,35)30-18-24(13-12-23(31)8-4-10-28(32)33)36-27-14-11-21(17-26(27)30)20-6-3-7-22(29)16-20/h2-3,5-7,9,11,14-17,24H,4,8,10,12-13,18H2,1H3,(H,32,33)/t24-/m0/s1.

What are the key properties of 7-[(2S)-6-(3-chlorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-5-oxoheptanoic acid?

7-[(2S)-6-(3-chlorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-5-oxoheptanoic acid has a molecular weight of 542.05 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2S)-6-(3-chlorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-5-oxoheptanoic acid is sourced from PubChem (CID 159620894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).