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

C29H32ClNO6S — CID 59159789

IUPAC3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-(2-cyclopentylacetyl)-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1=C(O)C2(CCCN(C(=O)CC3CCCC3)C2)OC1=O
InChIInChI=1S/C29H32ClNO6S/c1-18-13-23(20-9-5-10-21(15-20)38(2,35)36)24(30)16-22(18)26-27(33)29(37-28(26)34)11-6-12-31(17-29)25(32)14-19-7-3-4-8-19/h5,9-10,13,15-16,19,33H,3-4,6-8,11-12,14,17H2,1-2H3
InChIKeyAFLFJFGPVDDAAO-UHFFFAOYSA-N
MW558.10 g/mol
LogP5.49
Rot. Bonds5

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

3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-(2-cyclopentylacetyl)-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one (PubChem CID 59159789) has the molecular formula C29H32ClNO6S and a molecular weight of 558.10 g/mol. Its IUPAC name is 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-(2-cyclopentylacetyl)-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-(2-cyclopentylacetyl)-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one
PubChem CID59159789
Molecular FormulaC29H32ClNO6S
Molecular Weight558.10 g/mol
Exact Mass557.16
IUPAC Name3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-(2-cyclopentylacetyl)-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1=C(O)C2(CCCN(C(=O)CC3CCCC3)C2)OC1=O
InChIInChI=1S/C29H32ClNO6S/c1-18-13-23(20-9-5-10-21(15-20)38(2,35)36)24(30)16-22(18)26-27(33)29(37-28(26)34)11-6-12-31(17-29)25(32)14-19-7-3-4-8-19/h5,9-10,13,15-16,19,33H,3-4,6-8,11-12,14,17H2,1-2H3
InChIKeyAFLFJFGPVDDAAO-UHFFFAOYSA-N
XLogP5.49
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.10
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-(2-cyclopentylacetyl)-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-(2-cyclopentylacetyl)-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one (CID 59159789) is 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-(2-cyclopentylacetyl)-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-(2-cyclopentylacetyl)-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-(2-cyclopentylacetyl)-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one is Cc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1=C(O)C2(CCCN(C(=O)CC3CCCC3)C2)OC1=O.
What is the InChIKey of 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-(2-cyclopentylacetyl)-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is AFLFJFGPVDDAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClNO6S/c1-18-13-23(20-9-5-10-21(15-20)38(2,35)36)24(30)16-22(18)26-27(33)29(37-28(26)34)11-6-12-31(17-29)25(32)14-19-7-3-4-8-19/h5,9-10,13,15-16,19,33H,3-4,6-8,11-12,14,17H2,1-2H3.
What are the key properties of 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-(2-cyclopentylacetyl)-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one?
3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-(2-cyclopentylacetyl)-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 558.10 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-9-(2-cyclopentylacetyl)-4-hydroxy-1-oxa-9-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 59159789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).