1-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclopropane-1-carboxylic acid

C26H27F4NO8S — CID 157441684

About 1-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclopropane-1-carboxylic acid

1-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 157441684) has the molecular formula C26H27F4NO8S and a molecular weight of 589.56 g/mol. Its IUPAC name is 1-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclopropane-1-carboxylic acid
• PubChem CID: 157441684
• Molecular Formula: C26H27F4NO8S
• Molecular Weight: 589.56 g/mol
• Exact Mass: 589.14
• IUPAC Name: 1-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclopropane-1-carboxylic acid
• SMILES: COc1cc(S(=O)(=O)N2C[C@H](CC3(C(=O)O)CC3)Oc3ccc(CC(=O)OC(C)(C)C(F)(F)F)cc32)ccc1F
• InChI: InChI=1S/C26H27F4NO8S/c1-24(2,26(28,29)30)39-22(32)11-15-4-7-20-19(10-15)31(14-16(38-20)13-25(8-9-25)23(33)34)40(35,36)17-5-6-18(27)21(12-17)37-3/h4-7,10,12,16H,8-9,11,13-14H2,1-3H3,(H,33,34)/t16-/m0/s1
• InChIKey: BRTCBJYWGDIRJL-INIZCTEOSA-N
• XLogP: 4.47
• TPSA: 119.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.56
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclopropane-1-carboxylic acid (CID 157441684) is 1-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclopropane-1-carboxylic acid is COc1cc(S(=O)(=O)N2C[C@H](CC3(C(=O)O)CC3)Oc3ccc(CC(=O)OC(C)(C)C(F)(F)F)cc32)ccc1F.

What is the InChIKey of 1-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclopropane-1-carboxylic acid?

The InChIKey is BRTCBJYWGDIRJL-INIZCTEOSA-N. The full InChI is InChI=1S/C26H27F4NO8S/c1-24(2,26(28,29)30)39-22(32)11-15-4-7-20-19(10-15)31(14-16(38-20)13-25(8-9-25)23(33)34)40(35,36)17-5-6-18(27)21(12-17)37-3/h4-7,10,12,16H,8-9,11,13-14H2,1-3H3,(H,33,34)/t16-/m0/s1.

What are the key properties of 1-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclopropane-1-carboxylic acid?

1-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 589.56 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[2-oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 157441684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).