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

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

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

Launch Full Analysis

Related Compounds

3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid
CID 69317469
2,2-diphenyl-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)propan-1-one
CID 69279340
1-[3-(4-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propan-1-one
CID 123292550
4-oxo-4-(3-pyridin-3-yl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butanoic acid
CID 134789729
3-phenyl-8-propan-2-yl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 58873306
3-(6-tert-butyl-3-pyridinyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-2-en-1-one
CID 69323414
3-(4-pentylphenyl)-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)prop-2-en-1-one
CID 69319141
N-(3-methylsulfanylphenyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 11964833
3-phenyl-N-[2-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 11965304
1-(3-tert-butyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)-3-phenylpropan-1-one
CID 69328574
3-(3-methoxyphenyl)-N-(2-phenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 69322981
4,4,4-trifluoro-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]butan-1-one
CID 76684782

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).