2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2,4-dioxo-1-oxa-9-azaspiro[4.5]decan-9-yl]-N-propan-2-ylacetamide

C27H31ClN2O6S — CID 91010869

About 2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2,4-dioxo-1-oxa-9-azaspiro[4.5]decan-9-yl]-N-propan-2-ylacetamide

2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2,4-dioxo-1-oxa-9-azaspiro[4.5]decan-9-yl]-N-propan-2-ylacetamide (PubChem CID 91010869) has the molecular formula C27H31ClN2O6S and a molecular weight of 547.07 g/mol. Its IUPAC name is 2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2,4-dioxo-1-oxa-9-azaspiro[4.5]decan-9-yl]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2,4-dioxo-1-oxa-9-azaspiro[4.5]decan-9-yl]-N-propan-2-ylacetamide
• PubChem CID: 91010869
• Molecular Formula: C27H31ClN2O6S
• Molecular Weight: 547.07 g/mol
• Exact Mass: 546.16
• IUPAC Name: 2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2,4-dioxo-1-oxa-9-azaspiro[4.5]decan-9-yl]-N-propan-2-ylacetamide
• SMILES: Cc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1C(=O)OC2(CCCN(CC(=O)NC(C)C)C2)C1=O
• InChI: InChI=1S/C27H31ClN2O6S/c1-16(2)29-23(31)14-30-10-6-9-27(15-30)25(32)24(26(33)36-27)20-13-22(28)21(11-17(20)3)18-7-5-8-19(12-18)37(4,34)35/h5,7-8,11-13,16,24H,6,9-10,14-15H2,1-4H3,(H,29,31)
• InChIKey: YQYOSQGFXZJRFC-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 109.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.07
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2,4-dioxo-1-oxa-9-azaspiro[4.5]decan-9-yl]-N-propan-2-ylacetamide?

The IUPAC name of 2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2,4-dioxo-1-oxa-9-azaspiro[4.5]decan-9-yl]-N-propan-2-ylacetamide (CID 91010869) is 2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2,4-dioxo-1-oxa-9-azaspiro[4.5]decan-9-yl]-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2,4-dioxo-1-oxa-9-azaspiro[4.5]decan-9-yl]-N-propan-2-ylacetamide?

The canonical SMILES for 2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2,4-dioxo-1-oxa-9-azaspiro[4.5]decan-9-yl]-N-propan-2-ylacetamide is Cc1cc(-c2cccc(S(C)(=O)=O)c2)c(Cl)cc1C1C(=O)OC2(CCCN(CC(=O)NC(C)C)C2)C1=O.

What is the InChIKey of 2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2,4-dioxo-1-oxa-9-azaspiro[4.5]decan-9-yl]-N-propan-2-ylacetamide?

The InChIKey is YQYOSQGFXZJRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O6S/c1-16(2)29-23(31)14-30-10-6-9-27(15-30)25(32)24(26(33)36-27)20-13-22(28)21(11-17(20)3)18-7-5-8-19(12-18)37(4,34)35/h5,7-8,11-13,16,24H,6,9-10,14-15H2,1-4H3,(H,29,31).

What are the key properties of 2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2,4-dioxo-1-oxa-9-azaspiro[4.5]decan-9-yl]-N-propan-2-ylacetamide?

2-[3-[5-chloro-2-methyl-4-(3-methylsulfonylphenyl)phenyl]-2,4-dioxo-1-oxa-9-azaspiro[4.5]decan-9-yl]-N-propan-2-ylacetamide has a molecular weight of 547.07 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 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]-2,4-dioxo-1-oxa-9-azaspiro[4.5]decan-9-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 91010869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).