(5S)-N-(2-ethylsulfonyl-4-fluorophenyl)-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide

C16H21FN2O4S — CID 164633233

IUPAC(5S)-N-(2-ethylsulfonyl-4-fluorophenyl)-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide
SMILESCCS(=O)(=O)c1cc(F)ccc1NC(=O)N1CC[C@]2(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)/t16-/m0/s1
InChIKeyCJKQBVWZWQJDAA-INIZCTEOSA-N
MW356.42 g/mol
LogP2.26
Rot. Bonds3

About (5S)-N-(2-ethylsulfonyl-4-fluorophenyl)-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide

(5S)-N-(2-ethylsulfonyl-4-fluorophenyl)-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide (PubChem CID 164633233) has the molecular formula C16H21FN2O4S and a molecular weight of 356.42 g/mol. Its IUPAC name is (5S)-N-(2-ethylsulfonyl-4-fluorophenyl)-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide.

Molecular Properties

Compound Name(5S)-N-(2-ethylsulfonyl-4-fluorophenyl)-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide
PubChem CID164633233
Molecular FormulaC16H21FN2O4S
Molecular Weight356.42 g/mol
Exact Mass356.12
IUPAC Name(5S)-N-(2-ethylsulfonyl-4-fluorophenyl)-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide
SMILESCCS(=O)(=O)c1cc(F)ccc1NC(=O)N1CC[C@]2(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)/t16-/m0/s1
InChIKeyCJKQBVWZWQJDAA-INIZCTEOSA-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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Related Compounds

1-(1,1-Dioxothiolan-3-yl)-3-(3-fluorophenyl)-1-(oxolan-2-ylmethyl)urea
CID 75433559
3-ethyl-N-(2-ethylsulfonyl-4-fluorophenyl)pyrrolidine-1-carboxamide
CID 86791253
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 97245568
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 97245569
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 97245570
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 97245571
(3R)-3-ethyl-N-(2-ethylsulfonyl-4-fluorophenyl)pyrrolidine-1-carboxamide
CID 97880509
(3S)-3-ethyl-N-(2-ethylsulfonyl-4-fluorophenyl)pyrrolidine-1-carboxamide
CID 97880510
1-[(2-Ethylsulfonyl-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122089030
N-(2-ethylsulfonyl-4-fluorophenyl)-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide
CID 126775950
3-(3-Fluoro-2-methylsulfonylphenyl)-1-methyl-1-(oxan-3-ylmethyl)urea
CID 126831659
1-(3-Fluoro-2-methylsulfonylphenyl)-3-[(3-methyloxolan-3-yl)methyl]urea
CID 126831660

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(2-ethylsulfonyl-4-fluorophenyl)-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide?
The IUPAC name of (5S)-N-(2-ethylsulfonyl-4-fluorophenyl)-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide (CID 164633233) is (5S)-N-(2-ethylsulfonyl-4-fluorophenyl)-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide.
What is the SMILES notation for (5S)-N-(2-ethylsulfonyl-4-fluorophenyl)-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide?
The canonical SMILES for (5S)-N-(2-ethylsulfonyl-4-fluorophenyl)-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide is CCS(=O)(=O)c1cc(F)ccc1NC(=O)N1CC[C@]2(CCOC2)C1.
What is the InChIKey of (5S)-N-(2-ethylsulfonyl-4-fluorophenyl)-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide?
The InChIKey is CJKQBVWZWQJDAA-INIZCTEOSA-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)/t16-/m0/s1.
What are the key properties of (5S)-N-(2-ethylsulfonyl-4-fluorophenyl)-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide?
(5S)-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 (5S)-N-(2-ethylsulfonyl-4-fluorophenyl)-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide is sourced from PubChem (CID 164633233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).