7-chloro-6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;methyl propanoate

C25H22Cl2F3NO5S — CID 145207410

About 7-chloro-6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;methyl propanoate

7-chloro-6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;methyl propanoate (PubChem CID 145207410) has the molecular formula C25H22Cl2F3NO5S and a molecular weight of 576.42 g/mol. Its IUPAC name is 7-chloro-6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;methyl propanoate.

Molecular Properties

• Compound Name: 7-chloro-6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;methyl propanoate
• PubChem CID: 145207410
• Molecular Formula: C25H22Cl2F3NO5S
• Molecular Weight: 576.42 g/mol
• Exact Mass: 575.05
• IUPAC Name: 7-chloro-6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;methyl propanoate
• SMILES: CCC(=O)OC.O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCOc2cc(Cl)c(-c3cccc(Cl)c3)cc21
• InChI: InChI=1S/C21H14Cl2F3NO3S.C4H8O2/c22-15-5-1-3-13(9-15)17-11-19-20(12-18(17)23)30-8-7-27(19)31(28,29)16-6-2-4-14(10-16)21(24,25)26;1-3-4(5)6-2/h1-6,9-12H,7-8H2;3H2,1-2H3
• InChIKey: CPKKPESRKHHULD-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.42
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;methyl propanoate?

The IUPAC name of 7-chloro-6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;methyl propanoate (CID 145207410) is 7-chloro-6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;methyl propanoate.

What is the SMILES notation for 7-chloro-6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;methyl propanoate?

The canonical SMILES for 7-chloro-6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;methyl propanoate is CCC(=O)OC.O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCOc2cc(Cl)c(-c3cccc(Cl)c3)cc21.

What is the InChIKey of 7-chloro-6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;methyl propanoate?

The InChIKey is CPKKPESRKHHULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2F3NO3S.C4H8O2/c22-15-5-1-3-13(9-15)17-11-19-20(12-18(17)23)30-8-7-27(19)31(28,29)16-6-2-4-14(10-16)21(24,25)26;1-3-4(5)6-2/h1-6,9-12H,7-8H2;3H2,1-2H3.

What are the key properties of 7-chloro-6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;methyl propanoate?

7-chloro-6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;methyl propanoate has a molecular weight of 576.42 g/mol, XLogP of 6.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-6-(3-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine;methyl propanoate is sourced from PubChem (CID 145207410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).