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

C₂₁H₂₃ClN₂O₇S — CID 118187326

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

2-[(2S)-4-(3-chlorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid (PubChem CID 118187326) has the molecular formula C₂₁H₂₃ClN₂O₇S and a molecular weight of 482.94 g/mol. Its IUPAC name is 2-[(2S)-4-(3-chlorophenyl)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-chlorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid
• PubChem CID: 118187326
• Molecular Formula: C₂₁H₂₃ClN₂O₇S
• Molecular Weight: 482.94 g/mol
• Exact Mass: 482.09
• IUPAC Name: 2-[(2S)-4-(3-chlorophenyl)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)c1cccc(Cl)c1)C[C@H](CC(=O)O)O2
• InChI: InChI=1S/C21H23ClN2O7S/c1-21(2,3)31-20(27)23-14-7-8-18-17(10-14)24(12-15(30-18)11-19(25)26)32(28,29)16-6-4-5-13(22)9-16/h4-10,15H,11-12H2,1-3H3,(H,23,27)(H,25,26)/t15-/m0/s1
• InChIKey: WFDIDLSIWIHBEE-HNNXBMFYSA-N
• XLogP: 4.12
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.94
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-(3-chlorophenyl)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-chlorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid (CID 118187326) is 2-[(2S)-4-(3-chlorophenyl)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-chlorophenyl)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-chlorophenyl)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)c1cccc(Cl)c1)C[C@H](CC(=O)O)O2.

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

The InChIKey is WFDIDLSIWIHBEE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23ClN2O7S/c1-21(2,3)31-20(27)23-14-7-8-18-17(10-14)24(12-15(30-18)11-19(25)26)32(28,29)16-6-4-5-13(22)9-16/h4-10,15H,11-12H2,1-3H3,(H,23,27)(H,25,26)/t15-/m0/s1.

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

2-[(2S)-4-(3-chlorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid has a molecular weight of 482.94 g/mol, XLogP of 4.12, 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-chlorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid is sourced from PubChem (CID 118187326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118187326 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.