trans-(1R,2R)-2-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid

C24H24F4N2O8S — CID 118191943

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

trans-(1R,2R)-2-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid (PubChem CID 118191943) has the molecular formula C24H24F4N2O8S and a molecular weight of 576.52 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 118191943
• Molecular Formula: C24H24F4N2O8S
• Molecular Weight: 576.52 g/mol
• Exact Mass: 576.12
• IUPAC Name: trans-(1R,2R)-2-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid
• SMILES: COc1cc(S(=O)(=O)N2C[C@H]([C@@H]3C[C@H]3C(=O)O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)ccc1F
• InChI: InChI=1S/C24H24F4N2O8S/c1-23(2,24(26,27)28)38-22(33)29-12-4-7-18-17(8-12)30(11-20(37-18)14-10-15(14)21(31)32)39(34,35)13-5-6-16(25)19(9-13)36-3/h4-9,14-15,20H,10-11H2,1-3H3,(H,29,33)(H,31,32)/t14-,15-,20-/m1/s1
• InChIKey: ZUGZJVLOHGRELB-STXHMFSFSA-N
• XLogP: 4.40
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.52
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of trans-(1R,2R)-2-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid (CID 118191943) is trans-(1R,2R)-2-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid.

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

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

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

The InChIKey is ZUGZJVLOHGRELB-STXHMFSFSA-N. The full InChI is InChI=1S/C24H24F4N2O8S/c1-23(2,24(26,27)28)38-22(33)29-12-4-7-18-17(8-12)30(11-20(37-18)14-10-15(14)21(31)32)39(34,35)13-5-6-16(25)19(9-13)36-3/h4-9,14-15,20H,10-11H2,1-3H3,(H,29,33)(H,31,32)/t14-,15-,20-/m1/s1.

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

trans-(1R,2R)-2-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid has a molecular weight of 576.52 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118191943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).