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

C22H25FN2O8S — CID 122614774

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

2-[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid (PubChem CID 122614774) has the molecular formula C22H25FN2O8S and a molecular weight of 496.51 g/mol. Its IUPAC name is 2-[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid
• PubChem CID: 122614774
• Molecular Formula: C22H25FN2O8S
• Molecular Weight: 496.51 g/mol
• Exact Mass: 496.13
• IUPAC Name: 2-[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid
• SMILES: COc1cc(S(=O)(=O)N2CC(CC(=O)O)Oc3ccc(NC(=O)OC(C)(C)C)cc32)ccc1F
• InChI: InChI=1S/C22H25FN2O8S/c1-22(2,3)33-21(28)24-13-5-8-18-17(9-13)25(12-14(32-18)10-20(26)27)34(29,30)15-6-7-16(23)19(11-15)31-4/h5-9,11,14H,10,12H2,1-4H3,(H,24,28)(H,26,27)
• InChIKey: JTXPAAWPXSHMDD-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.51
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid (CID 122614774) is 2-[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid.

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

The canonical SMILES for 2-[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid is COc1cc(S(=O)(=O)N2CC(CC(=O)O)Oc3ccc(NC(=O)OC(C)(C)C)cc32)ccc1F.

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

The InChIKey is JTXPAAWPXSHMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O8S/c1-22(2,3)33-21(28)24-13-5-8-18-17(9-13)25(12-14(32-18)10-20(26)27)34(29,30)15-6-7-16(23)19(11-15)31-4/h5-9,11,14H,10,12H2,1-4H3,(H,24,28)(H,26,27).

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

2-[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid has a molecular weight of 496.51 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid is sourced from PubChem (CID 122614774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).