N-(4-fluoro-2-methylphenyl)-3-methyl-8-methylsulfonyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide

C18H21FN2O5S — CID 50789878

IUPACN-(4-fluoro-2-methylphenyl)-3-methyl-8-methylsulfonyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)cc2C)C2(CCN(S(C)(=O)=O)CC2)OC1=O
InChIInChI=1S/C18H21FN2O5S/c1-11-10-13(19)4-5-14(11)20-16(22)15-12(2)17(23)26-18(15)6-8-21(9-7-18)27(3,24)25/h4-5,10H,6-9H2,1-3H3,(H,20,22)
InChIKeyOBQDTKUPVPTUDC-UHFFFAOYSA-N
MW396.44 g/mol
LogP1.74
Rot. Bonds3

About N-(4-fluoro-2-methylphenyl)-3-methyl-8-methylsulfonyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide

N-(4-fluoro-2-methylphenyl)-3-methyl-8-methylsulfonyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide (PubChem CID 50789878) has the molecular formula C18H21FN2O5S and a molecular weight of 396.44 g/mol. Its IUPAC name is N-(4-fluoro-2-methylphenyl)-3-methyl-8-methylsulfonyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-2-methylphenyl)-3-methyl-8-methylsulfonyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
PubChem CID50789878
Molecular FormulaC18H21FN2O5S
Molecular Weight396.44 g/mol
Exact Mass396.12
IUPAC NameN-(4-fluoro-2-methylphenyl)-3-methyl-8-methylsulfonyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)cc2C)C2(CCN(S(C)(=O)=O)CC2)OC1=O
InChIInChI=1S/C18H21FN2O5S/c1-11-10-13(19)4-5-14(11)20-16(22)15-12(2)17(23)26-18(15)6-8-21(9-7-18)27(3,24)25/h4-5,10H,6-9H2,1-3H3,(H,20,22)
InChIKeyOBQDTKUPVPTUDC-UHFFFAOYSA-N
XLogP1.74
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,5-difluorophenyl)-8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 50789835
N-(4-bromo-2-fluorophenyl)-8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 50789945
N-(3,4-dimethylphenyl)-8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 50789870
8-benzyl-N-(3-fluorophenyl)-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 50757913
N-[3-[benzyl(ethyl)amino]propyl]-3-methyl-8-methylsulfonyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 50789841
N-(2,6-dimethylphenyl)-3-methyl-2-oxo-8-propan-2-yl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 46335835
N-(4-fluoro-2-methylphenyl)-3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 53005325
N-(3-chloro-4-methylphenyl)-3-methyl-2-oxo-8-propan-2-yl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 50789888
1-N,2-N-bis(4-fluoro-2-methylphenyl)benzene-1,2-dicarboxamide
CID 2811694
8-acetyl-N-(3-chlorophenyl)-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 50757794
N-(4-fluoro-2-methylphenyl)-1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 53068913
N-(4-fluoro-2-methylphenyl)-3-methylbenzamide
CID 2550656

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-methylphenyl)-3-methyl-8-methylsulfonyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?
The IUPAC name of N-(4-fluoro-2-methylphenyl)-3-methyl-8-methylsulfonyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide (CID 50789878) is N-(4-fluoro-2-methylphenyl)-3-methyl-8-methylsulfonyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide.
What is the SMILES notation for N-(4-fluoro-2-methylphenyl)-3-methyl-8-methylsulfonyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?
The canonical SMILES for N-(4-fluoro-2-methylphenyl)-3-methyl-8-methylsulfonyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide is CC1=C(C(=O)Nc2ccc(F)cc2C)C2(CCN(S(C)(=O)=O)CC2)OC1=O.
What is the InChIKey of N-(4-fluoro-2-methylphenyl)-3-methyl-8-methylsulfonyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?
The InChIKey is OBQDTKUPVPTUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O5S/c1-11-10-13(19)4-5-14(11)20-16(22)15-12(2)17(23)26-18(15)6-8-21(9-7-18)27(3,24)25/h4-5,10H,6-9H2,1-3H3,(H,20,22).
What are the key properties of N-(4-fluoro-2-methylphenyl)-3-methyl-8-methylsulfonyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?
N-(4-fluoro-2-methylphenyl)-3-methyl-8-methylsulfonyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide has a molecular weight of 396.44 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-methylphenyl)-3-methyl-8-methylsulfonyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide is sourced from PubChem (CID 50789878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).