3-[4-(2-chloro-5-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

C23H24ClF3N2O8S — CID 122637948

About 3-[4-(2-chloro-5-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid

3-[4-(2-chloro-5-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (PubChem CID 122637948) has the molecular formula C23H24ClF3N2O8S and a molecular weight of 580.97 g/mol. Its IUPAC name is 3-[4-(2-chloro-5-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-(2-chloro-5-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• PubChem CID: 122637948
• Molecular Formula: C23H24ClF3N2O8S
• Molecular Weight: 580.97 g/mol
• Exact Mass: 580.09
• IUPAC Name: 3-[4-(2-chloro-5-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
• SMILES: COc1ccc(Cl)c(S(=O)(=O)N2CC(CCC(=O)O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c1
• InChI: InChI=1S/C23H24ClF3N2O8S/c1-22(2,23(25,26)27)37-21(32)28-13-4-8-18-17(10-13)29(12-15(36-18)6-9-20(30)31)38(33,34)19-11-14(35-3)5-7-16(19)24/h4-5,7-8,10-11,15H,6,9,12H2,1-3H3,(H,28,32)(H,30,31)
• InChIKey: ILLYKAUPIZQRTR-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.97
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chloro-5-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The IUPAC name of 3-[4-(2-chloro-5-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid (CID 122637948) is 3-[4-(2-chloro-5-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid.

What is the SMILES notation for 3-[4-(2-chloro-5-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The canonical SMILES for 3-[4-(2-chloro-5-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is COc1ccc(Cl)c(S(=O)(=O)N2CC(CCC(=O)O)Oc3ccc(NC(=O)OC(C)(C)C(F)(F)F)cc32)c1.

What is the InChIKey of 3-[4-(2-chloro-5-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

The InChIKey is ILLYKAUPIZQRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N2O8S/c1-22(2,23(25,26)27)37-21(32)28-13-4-8-18-17(10-13)29(12-15(36-18)6-9-20(30)31)38(33,34)19-11-14(35-3)5-7-16(19)24/h4-5,7-8,10-11,15H,6,9,12H2,1-3H3,(H,28,32)(H,30,31).

What are the key properties of 3-[4-(2-chloro-5-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid?

3-[4-(2-chloro-5-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid has a molecular weight of 580.97 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-chloro-5-methoxyphenyl)sulfonyl-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid is sourced from PubChem (CID 122637948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).