9-acetyl-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one

C24H24ClNO6S — CID 59159756

IUPAC9-acetyl-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one
SMILESCC(=O)N1CCCC2(C1)OC(=O)C(c1cc(Cl)c(-c3cccc(S(C)(=O)=O)c3)cc1C)=C2O
InChIInChI=1S/C24H24ClNO6S/c1-14-10-19(16-6-4-7-17(11-16)33(3,30)31)20(25)12-18(14)21-22(28)24(32-23(21)29)8-5-9-26(13-24)15(2)27/h4,6-7,10-12,28H,5,8-9,13H2,1-3H3
InChIKeyTXJOHFFKWRINTM-UHFFFAOYSA-N
MW489.98 g/mol
LogP3.93
Rot. Bonds3

About 9-acetyl-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one

9-acetyl-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one (PubChem CID 59159756) has the molecular formula C24H24ClNO6S and a molecular weight of 489.98 g/mol. Its IUPAC name is 9-acetyl-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name9-acetyl-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one
PubChem CID59159756
Molecular FormulaC24H24ClNO6S
Molecular Weight489.98 g/mol
Exact Mass489.10
IUPAC Name9-acetyl-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one
SMILESCC(=O)N1CCCC2(C1)OC(=O)C(c1cc(Cl)c(-c3cccc(S(C)(=O)=O)c3)cc1C)=C2O
InChIInChI=1S/C24H24ClNO6S/c1-14-10-19(16-6-4-7-17(11-16)33(3,30)31)20(25)12-18(14)21-22(28)24(32-23(21)29)8-5-9-26(13-24)15(2)27/h4,6-7,10-12,28H,5,8-9,13H2,1-3H3
InChIKeyTXJOHFFKWRINTM-UHFFFAOYSA-N
XLogP3.93
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.98
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-acetyl-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 9-acetyl-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one (CID 59159756) is 9-acetyl-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 9-acetyl-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 9-acetyl-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one is CC(=O)N1CCCC2(C1)OC(=O)C(c1cc(Cl)c(-c3cccc(S(C)(=O)=O)c3)cc1C)=C2O.
What is the InChIKey of 9-acetyl-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is TXJOHFFKWRINTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO6S/c1-14-10-19(16-6-4-7-17(11-16)33(3,30)31)20(25)12-18(14)21-22(28)24(32-23(21)29)8-5-9-26(13-24)15(2)27/h4,6-7,10-12,28H,5,8-9,13H2,1-3H3.
What are the key properties of 9-acetyl-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one?
9-acetyl-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 489.98 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-acetyl-3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 59159756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).