N-(4-bromo-2-fluorophenyl)-8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide

C18H20BrFN2O5S — CID 50789945

IUPACN-(4-bromo-2-fluorophenyl)-8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
SMILESCCS(=O)(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C18H20BrFN2O5S/c1-3-28(25,26)22-8-6-18(7-9-22)15(11(2)17(24)27-18)16(23)21-14-5-4-12(19)10-13(14)20/h4-5,10H,3,6-9H2,1-2H3,(H,21,23)
InChIKeyQKCASIKCQZKZQY-UHFFFAOYSA-N
MW475.34 g/mol
LogP2.58
Rot. Bonds4

About N-(4-bromo-2-fluorophenyl)-8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide

N-(4-bromo-2-fluorophenyl)-8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide (PubChem CID 50789945) has the molecular formula C18H20BrFN2O5S and a molecular weight of 475.34 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
PubChem CID50789945
Molecular FormulaC18H20BrFN2O5S
Molecular Weight475.34 g/mol
Exact Mass474.03
IUPAC NameN-(4-bromo-2-fluorophenyl)-8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
SMILESCCS(=O)(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C18H20BrFN2O5S/c1-3-28(25,26)22-8-6-18(7-9-22)15(11(2)17(24)27-18)16(23)21-14-5-4-12(19)10-13(14)20/h4-5,10H,3,6-9H2,1-2H3,(H,21,23)
InChIKeyQKCASIKCQZKZQY-UHFFFAOYSA-N
XLogP2.58
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluoro-2-methylphenyl)-3-methyl-8-methylsulfonyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
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CID 50789696
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CID 4635921
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CID 60648489
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N-(4-bromo-2-methylphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide (CID 50789945) is N-(4-bromo-2-fluorophenyl)-8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide is CCS(=O)(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?
The InChIKey is QKCASIKCQZKZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN2O5S/c1-3-28(25,26)22-8-6-18(7-9-22)15(11(2)17(24)27-18)16(23)21-14-5-4-12(19)10-13(14)20/h4-5,10H,3,6-9H2,1-2H3,(H,21,23).
What are the key properties of N-(4-bromo-2-fluorophenyl)-8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?
N-(4-bromo-2-fluorophenyl)-8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide has a molecular weight of 475.34 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide is sourced from PubChem (CID 50789945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).