N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]methanesulfonamide;2,2,2-trifluoroacetic acid

C24H24ClF3N2O7S — CID 68711926

About N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]methanesulfonamide;2,2,2-trifluoroacetic acid

N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 68711926) has the molecular formula C24H24ClF3N2O7S and a molecular weight of 576.98 g/mol. Its IUPAC name is N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]methanesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 68711926
• Molecular Formula: C24H24ClF3N2O7S
• Molecular Weight: 576.98 g/mol
• Exact Mass: 576.09
• IUPAC Name: N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]methanesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(-c2cccc(NS(C)(=O)=O)c2)c(Cl)cc1C1=C(O)C2(CCCNC2)OC1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H23ClN2O5S.C2HF3O2/c1-13-9-17(14-5-3-6-15(10-14)25-31(2,28)29)18(23)11-16(13)19-20(26)22(30-21(19)27)7-4-8-24-12-22;3-2(4,5)1(6)7/h3,5-6,9-11,24-26H,4,7-8,12H2,1-2H3;(H,6,7)
• InChIKey: NXRIJDXXJNYTNZ-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 142.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.98
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]methanesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 68711926) is N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]methanesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]methanesulfonamide;2,2,2-trifluoroacetic acid is Cc1cc(-c2cccc(NS(C)(=O)=O)c2)c(Cl)cc1C1=C(O)C2(CCCNC2)OC1=O.O=C(O)C(F)(F)F.

What is the InChIKey of N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]methanesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is NXRIJDXXJNYTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O5S.C2HF3O2/c1-13-9-17(14-5-3-6-15(10-14)25-31(2,28)29)18(23)11-16(13)19-20(26)22(30-21(19)27)7-4-8-24-12-22;3-2(4,5)1(6)7/h3,5-6,9-11,24-26H,4,7-8,12H2,1-2H3;(H,6,7).

What are the key properties of N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]methanesulfonamide;2,2,2-trifluoroacetic acid?

N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 576.98 g/mol, XLogP of 4.27, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-chloro-4-(4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-3-yl)-5-methylphenyl]phenyl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68711926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).