1-[3-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid

C30H30F2N2O6S — CID 161270223

About 1-[3-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid

1-[3-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid (PubChem CID 161270223) has the molecular formula C30H30F2N2O6S and a molecular weight of 584.64 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]propanoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid
• PubChem CID: 161270223
• Molecular Formula: C30H30F2N2O6S
• Molecular Weight: 584.64 g/mol
• Exact Mass: 584.18
• IUPAC Name: 1-[3-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid
• SMILES: Cc1cccc(S(=O)(=O)N2C[C@H](CCC(=O)N3CCC(C(=O)O)CC3)Oc3ccc(-c4cc(F)ccc4F)cc32)c1
• InChI: InChI=1S/C30H30F2N2O6S/c1-19-3-2-4-24(15-19)41(38,39)34-18-23(7-10-29(35)33-13-11-20(12-14-33)30(36)37)40-28-9-5-21(16-27(28)34)25-17-22(31)6-8-26(25)32/h2-6,8-9,15-17,20,23H,7,10-14,18H2,1H3,(H,36,37)/t23-/m0/s1
• InChIKey: VDSFFRUDICYROT-QHCPKHFHSA-N
• XLogP: 5.00
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.64
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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]propanoyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[3-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid (CID 161270223) is 1-[3-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid.

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]propanoyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[3-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid is Cc1cccc(S(=O)(=O)N2C[C@H](CCC(=O)N3CCC(C(=O)O)CC3)Oc3ccc(-c4cc(F)ccc4F)cc32)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]propanoyl]piperidine-4-carboxylic acid?

The InChIKey is VDSFFRUDICYROT-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H30F2N2O6S/c1-19-3-2-4-24(15-19)41(38,39)34-18-23(7-10-29(35)33-13-11-20(12-14-33)30(36)37)40-28-9-5-21(16-27(28)34)25-17-22(31)6-8-26(25)32/h2-6,8-9,15-17,20,23H,7,10-14,18H2,1H3,(H,36,37)/t23-/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]propanoyl]piperidine-4-carboxylic acid?

1-[3-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid has a molecular weight of 584.64 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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]propanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 161270223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).