3-[(2S)-6-[3-(difluoromethoxy)phenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid

C27H27F2NO6S — CID 158576422

About 3-[(2S)-6-[3-(difluoromethoxy)phenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid

3-[(2S)-6-[3-(difluoromethoxy)phenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 158576422) has the molecular formula C27H27F2NO6S and a molecular weight of 531.58 g/mol. Its IUPAC name is 3-[(2S)-6-[3-(difluoromethoxy)phenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-6-[3-(difluoromethoxy)phenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 158576422
• Molecular Formula: C27H27F2NO6S
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.15
• IUPAC Name: 3-[(2S)-6-[3-(difluoromethoxy)phenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid
• SMILES: Cc1cccc(S(=O)(=O)N2C[C@H](CC(C)(C)C(=O)O)Oc3ccc(-c4cccc(OC(F)F)c4)cc32)c1
• InChI: InChI=1S/C27H27F2NO6S/c1-17-6-4-9-22(12-17)37(33,34)30-16-21(15-27(2,3)25(31)32)35-24-11-10-19(14-23(24)30)18-7-5-8-20(13-18)36-26(28)29/h4-14,21,26H,15-16H2,1-3H3,(H,31,32)/t21-/m0/s1
• InChIKey: HSSFJIGCRPVWNA-NRFANRHFSA-N
• XLogP: 5.72
• TPSA: 93.14 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	531.58
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-6-[3-(difluoromethoxy)phenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[(2S)-6-[3-(difluoromethoxy)phenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid (CID 158576422) is 3-[(2S)-6-[3-(difluoromethoxy)phenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[(2S)-6-[3-(difluoromethoxy)phenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[(2S)-6-[3-(difluoromethoxy)phenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid is Cc1cccc(S(=O)(=O)N2C[C@H](CC(C)(C)C(=O)O)Oc3ccc(-c4cccc(OC(F)F)c4)cc32)c1.

What is the InChIKey of 3-[(2S)-6-[3-(difluoromethoxy)phenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is HSSFJIGCRPVWNA-NRFANRHFSA-N. The full InChI is InChI=1S/C27H27F2NO6S/c1-17-6-4-9-22(12-17)37(33,34)30-16-21(15-27(2,3)25(31)32)35-24-11-10-19(14-23(24)30)18-7-5-8-20(13-18)36-26(28)29/h4-14,21,26H,15-16H2,1-3H3,(H,31,32)/t21-/m0/s1.

What are the key properties of 3-[(2S)-6-[3-(difluoromethoxy)phenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid?

3-[(2S)-6-[3-(difluoromethoxy)phenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 531.58 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-6-[3-(difluoromethoxy)phenyl]-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 158576422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).