8-(3-fluoro-4-methoxyphenyl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one

C16H19FN2O4S — CID 110223837

IUPAC8-(3-fluoro-4-methoxyphenyl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCCC3(CC=CNC3=O)C2)cc1F
InChIInChI=1S/C16H19FN2O4S/c1-23-14-5-4-12(10-13(14)17)24(21,22)19-9-3-7-16(11-19)6-2-8-18-15(16)20/h2,4-5,8,10H,3,6-7,9,11H2,1H3,(H,18,20)
InChIKeyLPWMRLKSXFLRTJ-UHFFFAOYSA-N
MW354.40 g/mol
LogP1.64
Rot. Bonds3

About 8-(3-fluoro-4-methoxyphenyl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one

8-(3-fluoro-4-methoxyphenyl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one (PubChem CID 110223837) has the molecular formula C16H19FN2O4S and a molecular weight of 354.40 g/mol. Its IUPAC name is 8-(3-fluoro-4-methoxyphenyl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one.

Molecular Properties

Compound Name8-(3-fluoro-4-methoxyphenyl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one
PubChem CID110223837
Molecular FormulaC16H19FN2O4S
Molecular Weight354.40 g/mol
Exact Mass354.10
IUPAC Name8-(3-fluoro-4-methoxyphenyl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCCC3(CC=CNC3=O)C2)cc1F
InChIInChI=1S/C16H19FN2O4S/c1-23-14-5-4-12(10-13(14)17)24(21,22)19-9-3-7-16(11-19)6-2-8-18-15(16)20/h2,4-5,8,10H,3,6-7,9,11H2,1H3,(H,18,20)
InChIKeyLPWMRLKSXFLRTJ-UHFFFAOYSA-N
XLogP1.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 97143902
(4R,5R)-7-(3-fluoro-4-methoxyphenyl)sulfonyl-4-methoxy-7-azaspiro[4.5]decane
CID 135104842
6-[[(6R)-1-oxo-2,8-diazaspiro[5.5]undec-3-en-8-yl]sulfonyl]-3-propan-2-yl-1,3-benzoxazol-2-one
CID 92581585
1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-methylsulfonylpiperazine
CID 110818979
3-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine
CID 122334502
1-(3-fluoro-4-methoxyphenyl)sulfonyl-2,2-dimethylpiperazine
CID 65463372
1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidin-3-ol
CID 115872336
(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-3-amine
CID 93217043
(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81127690
1-ethyl-4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazine
CID 39730317
2-[5-(3-fluoro-3-methylpiperidin-1-yl)sulfonyl-2-methoxyphenyl]acetic acid
CID 146130959
1,4-bis[(4-fluoro-3-methoxyphenyl)sulfonyl]-1,4-diazepane
CID 22332516

Frequently Asked Questions

What is the IUPAC name of 8-(3-fluoro-4-methoxyphenyl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one?
The IUPAC name of 8-(3-fluoro-4-methoxyphenyl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one (CID 110223837) is 8-(3-fluoro-4-methoxyphenyl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one.
What is the SMILES notation for 8-(3-fluoro-4-methoxyphenyl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one?
The canonical SMILES for 8-(3-fluoro-4-methoxyphenyl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one is COc1ccc(S(=O)(=O)N2CCCC3(CC=CNC3=O)C2)cc1F.
What is the InChIKey of 8-(3-fluoro-4-methoxyphenyl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one?
The InChIKey is LPWMRLKSXFLRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O4S/c1-23-14-5-4-12(10-13(14)17)24(21,22)19-9-3-7-16(11-19)6-2-8-18-15(16)20/h2,4-5,8,10H,3,6-7,9,11H2,1H3,(H,18,20).
What are the key properties of 8-(3-fluoro-4-methoxyphenyl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one?
8-(3-fluoro-4-methoxyphenyl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one has a molecular weight of 354.40 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-fluoro-4-methoxyphenyl)sulfonyl-2,8-diazaspiro[5.5]undec-3-en-1-one is sourced from PubChem (CID 110223837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).