3-[[4-(4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-4-methylbenzenesulfonic acid

C27H29FN2O8S2 — CID 118163496

About 3-[[4-(4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-4-methylbenzenesulfonic acid

3-[[4-(4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-4-methylbenzenesulfonic acid (PubChem CID 118163496) has the molecular formula C27H29FN2O8S2 and a molecular weight of 592.67 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[[4-(4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-4-methylbenzenesulfonic acid
• PubChem CID: 118163496
• Molecular Formula: C27H29FN2O8S2
• Molecular Weight: 592.67 g/mol
• Exact Mass: 592.13
• IUPAC Name: 3-[[4-(4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-4-methylbenzenesulfonic acid
• SMILES: Cc1ccc(S(=O)(=O)O)cc1CC1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)OC(C)(C)C)ccc2O1
• InChI: InChI=1S/C27H29FN2O8S2/c1-17-5-9-23(40(34,35)36)14-18(17)13-21-16-30(39(32,33)22-10-6-19(28)7-11-22)24-15-20(8-12-25(24)37-21)29-26(31)38-27(2,3)4/h5-12,14-15,21H,13,16H2,1-4H3,(H,29,31)(H,34,35,36)
• InChIKey: DXWJLGMJSXEOOU-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 139.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.67
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-4-methylbenzenesulfonic acid?

The IUPAC name of 3-[[4-(4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-4-methylbenzenesulfonic acid (CID 118163496) is 3-[[4-(4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-4-methylbenzenesulfonic acid.

What is the SMILES notation for 3-[[4-(4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-4-methylbenzenesulfonic acid?

The canonical SMILES for 3-[[4-(4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1CC1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)OC(C)(C)C)ccc2O1.

What is the InChIKey of 3-[[4-(4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-4-methylbenzenesulfonic acid?

The InChIKey is DXWJLGMJSXEOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O8S2/c1-17-5-9-23(40(34,35)36)14-18(17)13-21-16-30(39(32,33)22-10-6-19(28)7-11-22)24-15-20(8-12-25(24)37-21)29-26(31)38-27(2,3)4/h5-12,14-15,21H,13,16H2,1-4H3,(H,29,31)(H,34,35,36).

What are the key properties of 3-[[4-(4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-4-methylbenzenesulfonic acid?

3-[[4-(4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-4-methylbenzenesulfonic acid has a molecular weight of 592.67 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 118163496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).