N-(2-ethylsulfonyl-4-fluorophenyl)-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide

C16H21FN2O4S — CID 126775950

IUPACN-(2-ethylsulfonyl-4-fluorophenyl)-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide
SMILESCCS(=O)(=O)c1cc(F)ccc1NC(=O)N1CCC2(CCOC2)C1
InChIInChI=1S/C16H21FN2O4S/c1-2-24(21,22)14-9-12(17)3-4-13(14)18-15(20)19-7-5-16(10-19)6-8-23-11-16/h3-4,9H,2,5-8,10-11H2,1H3,(H,18,20)
InChIKeyCJKQBVWZWQJDAA-UHFFFAOYSA-N
MW356.42 g/mol
LogP2.26
Rot. Bonds3

About N-(2-ethylsulfonyl-4-fluorophenyl)-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide

N-(2-ethylsulfonyl-4-fluorophenyl)-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide (PubChem CID 126775950) has the molecular formula C16H21FN2O4S and a molecular weight of 356.42 g/mol. Its IUPAC name is N-(2-ethylsulfonyl-4-fluorophenyl)-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide.

Molecular Properties

Compound NameN-(2-ethylsulfonyl-4-fluorophenyl)-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide
PubChem CID126775950
Molecular FormulaC16H21FN2O4S
Molecular Weight356.42 g/mol
Exact Mass356.12
IUPAC NameN-(2-ethylsulfonyl-4-fluorophenyl)-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide
SMILESCCS(=O)(=O)c1cc(F)ccc1NC(=O)N1CCC2(CCOC2)C1
InChIInChI=1S/C16H21FN2O4S/c1-2-24(21,22)14-9-12(17)3-4-13(14)18-15(20)19-7-5-16(10-19)6-8-23-11-16/h3-4,9H,2,5-8,10-11H2,1H3,(H,18,20)
InChIKeyCJKQBVWZWQJDAA-UHFFFAOYSA-N
XLogP2.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfonyl-4-fluorophenyl)-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide?
The IUPAC name of N-(2-ethylsulfonyl-4-fluorophenyl)-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide (CID 126775950) is N-(2-ethylsulfonyl-4-fluorophenyl)-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide.
What is the SMILES notation for N-(2-ethylsulfonyl-4-fluorophenyl)-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide?
The canonical SMILES for N-(2-ethylsulfonyl-4-fluorophenyl)-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide is CCS(=O)(=O)c1cc(F)ccc1NC(=O)N1CCC2(CCOC2)C1.
What is the InChIKey of N-(2-ethylsulfonyl-4-fluorophenyl)-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide?
The InChIKey is CJKQBVWZWQJDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O4S/c1-2-24(21,22)14-9-12(17)3-4-13(14)18-15(20)19-7-5-16(10-19)6-8-23-11-16/h3-4,9H,2,5-8,10-11H2,1H3,(H,18,20).
What are the key properties of N-(2-ethylsulfonyl-4-fluorophenyl)-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide?
N-(2-ethylsulfonyl-4-fluorophenyl)-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide has a molecular weight of 356.42 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfonyl-4-fluorophenyl)-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide is sourced from PubChem (CID 126775950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).