2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(1-phenylethyl)acetamide

C32H33ClN2O6S — CID 59159674

IUPAC2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(1-phenylethyl)acetamide
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1=C(O)C2(CCCN(CC(=O)NC(C)c3ccccc3)C2)OC1=O
InChIInChI=1S/C32H33ClN2O6S/c1-20-15-26(23-11-7-12-24(16-23)42(3,39)40)27(33)17-25(20)29-30(37)32(41-31(29)38)13-8-14-35(19-32)18-28(36)34-21(2)22-9-5-4-6-10-22/h4-7,9-12,15-17,21,37H,8,13-14,18-19H2,1-3H3,(H,34,36)
InChIKeyHTJXJYWHEYTHFQ-UHFFFAOYSA-N
MW609.14 g/mol
LogP5.26
Rot. Bonds7

About 2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(1-phenylethyl)acetamide

2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(1-phenylethyl)acetamide (PubChem CID 59159674) has the molecular formula C32H33ClN2O6S and a molecular weight of 609.14 g/mol. Its IUPAC name is 2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(1-phenylethyl)acetamide
PubChem CID59159674
Molecular FormulaC32H33ClN2O6S
Molecular Weight609.14 g/mol
Exact Mass608.17
IUPAC Name2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(1-phenylethyl)acetamide
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1=C(O)C2(CCCN(CC(=O)NC(C)c3ccccc3)C2)OC1=O
InChIInChI=1S/C32H33ClN2O6S/c1-20-15-26(23-11-7-12-24(16-23)42(3,39)40)27(33)17-25(20)29-30(37)32(41-31(29)38)13-8-14-35(19-32)18-28(36)34-21(2)22-9-5-4-6-10-22/h4-7,9-12,15-17,21,37H,8,13-14,18-19H2,1-3H3,(H,34,36)
InChIKeyHTJXJYWHEYTHFQ-UHFFFAOYSA-N
XLogP5.26
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.14
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(1-phenylethyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(1-phenylethyl)acetamide (CID 59159674) is 2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(1-phenylethyl)acetamide is Cc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1=C(O)C2(CCCN(CC(=O)NC(C)c3ccccc3)C2)OC1=O.
What is the InChIKey of 2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(1-phenylethyl)acetamide?
The InChIKey is HTJXJYWHEYTHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN2O6S/c1-20-15-26(23-11-7-12-24(16-23)42(3,39)40)27(33)17-25(20)29-30(37)32(41-31(29)38)13-8-14-35(19-32)18-28(36)34-21(2)22-9-5-4-6-10-22/h4-7,9-12,15-17,21,37H,8,13-14,18-19H2,1-3H3,(H,34,36).
What are the key properties of 2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(1-phenylethyl)acetamide?
2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(1-phenylethyl)acetamide has a molecular weight of 609.14 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-hydroxy-2-oxo-1-oxa-9-azaspiro[4.5]dec-3-en-9-yl]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 59159674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).