2-methylsulfonyl-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)ethanone

C16H20N2O4S — CID 76685034

IUPAC2-methylsulfonyl-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)ethanone
SMILESCS(=O)(=O)CC(=O)N1CCC2(CC1)CC(c1ccccc1)=NO2
InChIInChI=1S/C16H20N2O4S/c1-23(20,21)12-15(19)18-9-7-16(8-10-18)11-14(17-22-16)13-5-3-2-4-6-13/h2-6H,7-12H2,1H3
InChIKeyANERIOVKBCPUSP-UHFFFAOYSA-N
MW336.41 g/mol
LogP1.22
Rot. Bonds3

About 2-methylsulfonyl-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)ethanone

2-methylsulfonyl-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)ethanone (PubChem CID 76685034) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-methylsulfonyl-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)ethanone.

Molecular Properties

Compound Name2-methylsulfonyl-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)ethanone
PubChem CID76685034
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name2-methylsulfonyl-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)ethanone
SMILESCS(=O)(=O)CC(=O)N1CCC2(CC1)CC(c1ccccc1)=NO2
InChIInChI=1S/C16H20N2O4S/c1-23(20,21)12-15(19)18-9-7-16(8-10-18)11-14(17-22-16)13-5-3-2-4-6-13/h2-6H,7-12H2,1H3
InChIKeyANERIOVKBCPUSP-UHFFFAOYSA-N
XLogP1.22
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)ethanone?
The IUPAC name of 2-methylsulfonyl-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)ethanone (CID 76685034) is 2-methylsulfonyl-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)ethanone.
What is the SMILES notation for 2-methylsulfonyl-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)ethanone?
The canonical SMILES for 2-methylsulfonyl-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)ethanone is CS(=O)(=O)CC(=O)N1CCC2(CC1)CC(c1ccccc1)=NO2.
What is the InChIKey of 2-methylsulfonyl-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)ethanone?
The InChIKey is ANERIOVKBCPUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-23(20,21)12-15(19)18-9-7-16(8-10-18)11-14(17-22-16)13-5-3-2-4-6-13/h2-6H,7-12H2,1H3.
What are the key properties of 2-methylsulfonyl-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)ethanone?
2-methylsulfonyl-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)ethanone has a molecular weight of 336.41 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)ethanone is sourced from PubChem (CID 76685034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).