2-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid

C₂₁H₂₂ClFN₂O₇S — CID 118187318

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

2-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid (PubChem CID 118187318) has the molecular formula C₂₁H₂₂ClFN₂O₇S and a molecular weight of 500.93 g/mol. Its IUPAC name is 2-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid
• PubChem CID: 118187318
• Molecular Formula: C₂₁H₂₂ClFN₂O₇S
• Molecular Weight: 500.93 g/mol
• Exact Mass: 500.08
• IUPAC Name: 2-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid
• SMILES: CC(C)(C)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(Cl)c1)C[C@H](CC(=O)O)O2
• InChI: InChI=1S/C21H22ClFN2O7S/c1-21(2,3)32-20(28)24-12-4-7-18-17(8-12)25(11-13(31-18)9-19(26)27)33(29,30)14-5-6-16(23)15(22)10-14/h4-8,10,13H,9,11H2,1-3H3,(H,24,28)(H,26,27)/t13-/m0/s1
• InChIKey: GSRASZJHXDQHTL-ZDUSSCGKSA-N
• XLogP: 4.26
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.93
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid (CID 118187318) is 2-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid.

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

The canonical SMILES for 2-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid is CC(C)(C)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(Cl)c1)C[C@H](CC(=O)O)O2.

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

The InChIKey is GSRASZJHXDQHTL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22ClFN2O7S/c1-21(2,3)32-20(28)24-12-4-7-18-17(8-12)25(11-13(31-18)9-19(26)27)33(29,30)14-5-6-16(23)15(22)10-14/h4-8,10,13H,9,11H2,1-3H3,(H,24,28)(H,26,27)/t13-/m0/s1.

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

2-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid has a molecular weight of 500.93 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid is sourced from PubChem (CID 118187318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118187318 — identifiers, structure, computed properties (public domain)

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