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

C25H30ClFN2O7S — CID 122645088

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

ethyl (2R)-3-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoate (PubChem CID 122645088) has the molecular formula C25H30ClFN2O7S and a molecular weight of 557.04 g/mol. Its IUPAC name is ethyl (2R)-3-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl (2R)-3-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoate
• PubChem CID: 122645088
• Molecular Formula: C25H30ClFN2O7S
• Molecular Weight: 557.04 g/mol
• Exact Mass: 556.14
• IUPAC Name: ethyl (2R)-3-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoate
• SMILES: CCOC(=O)[C@H](C)C[C@H]1CN(S(=O)(=O)c2ccc(F)c(Cl)c2)c2cc(NC(=O)OC(C)(C)C)ccc2O1
• InChI: InChI=1S/C25H30ClFN2O7S/c1-6-34-23(30)15(2)11-17-14-29(37(32,33)18-8-9-20(27)19(26)13-18)21-12-16(7-10-22(21)35-17)28-24(31)36-25(3,4)5/h7-10,12-13,15,17H,6,11,14H2,1-5H3,(H,28,31)/t15-,17+/m1/s1
• InChIKey: XKSIZKHYADWBNM-WBVHZDCISA-N
• XLogP: 5.37
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.04
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2R)-3-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoate (CID 122645088) is ethyl (2R)-3-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoate.

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

The canonical SMILES for ethyl (2R)-3-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoate is CCOC(=O)[C@H](C)C[C@H]1CN(S(=O)(=O)c2ccc(F)c(Cl)c2)c2cc(NC(=O)OC(C)(C)C)ccc2O1.

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

The InChIKey is XKSIZKHYADWBNM-WBVHZDCISA-N. The full InChI is InChI=1S/C25H30ClFN2O7S/c1-6-34-23(30)15(2)11-17-14-29(37(32,33)18-8-9-20(27)19(26)13-18)21-12-16(7-10-22(21)35-17)28-24(31)36-25(3,4)5/h7-10,12-13,15,17H,6,11,14H2,1-5H3,(H,28,31)/t15-,17+/m1/s1.

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

ethyl (2R)-3-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoate has a molecular weight of 557.04 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-3-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2-methylpropanoate is sourced from PubChem (CID 122645088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).