8-(3-fluoro-4-methylphenyl)sulfonyl-1-methyl-1,8-diazaspiro[5.5]undecan-2-one

C17H23FN2O3S — CID 131640475

IUPAC8-(3-fluoro-4-methylphenyl)sulfonyl-1-methyl-1,8-diazaspiro[5.5]undecan-2-one
SMILESCc1ccc(S(=O)(=O)N2CCCC3(CCCC(=O)N3C)C2)cc1F
InChIInChI=1S/C17H23FN2O3S/c1-13-6-7-14(11-15(13)18)24(22,23)20-10-4-9-17(12-20)8-3-5-16(21)19(17)2/h6-7,11H,3-5,8-10,12H2,1-2H3
InChIKeyJINTVKCDXXCNGQ-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.30
Rot. Bonds2

About 8-(3-fluoro-4-methylphenyl)sulfonyl-1-methyl-1,8-diazaspiro[5.5]undecan-2-one

8-(3-fluoro-4-methylphenyl)sulfonyl-1-methyl-1,8-diazaspiro[5.5]undecan-2-one (PubChem CID 131640475) has the molecular formula C17H23FN2O3S and a molecular weight of 354.45 g/mol. Its IUPAC name is 8-(3-fluoro-4-methylphenyl)sulfonyl-1-methyl-1,8-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name8-(3-fluoro-4-methylphenyl)sulfonyl-1-methyl-1,8-diazaspiro[5.5]undecan-2-one
PubChem CID131640475
Molecular FormulaC17H23FN2O3S
Molecular Weight354.45 g/mol
Exact Mass354.14
IUPAC Name8-(3-fluoro-4-methylphenyl)sulfonyl-1-methyl-1,8-diazaspiro[5.5]undecan-2-one
SMILESCc1ccc(S(=O)(=O)N2CCCC3(CCCC(=O)N3C)C2)cc1F
InChIInChI=1S/C17H23FN2O3S/c1-13-6-7-14(11-15(13)18)24(22,23)20-10-4-9-17(12-20)8-3-5-16(21)19(17)2/h6-7,11H,3-5,8-10,12H2,1-2H3
InChIKeyJINTVKCDXXCNGQ-UHFFFAOYSA-N
XLogP2.30
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6R)-8-(4-methoxyphenyl)sulfonyl-1-methyl-1,8-diazaspiro[5.5]undecan-2-one
CID 97495408
(5R)-9-(3-fluoro-4-methylphenyl)sulfonyl-1-prop-2-enyl-1,9-diazaspiro[4.5]decane
CID 97481900
(5S)-9-(4-fluorophenyl)sulfonyl-1-methyl-1,9-diazaspiro[4.6]undecan-2-one
CID 97484696
(5S)-9-(3,4-difluorophenyl)sulfonyl-1-methylsulfonyl-1,9-diazaspiro[4.5]decane
CID 97482135
(6S)-8-cyclopropylsulfonyl-1-methyl-1,8-diazaspiro[5.5]undecan-2-one
CID 97373251
[1-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777837
2-(3-fluoro-4-methylphenyl)sulfonyl-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 155844317
1-(3-fluoro-4-methylphenyl)sulfonylpiperazine;hydrochloride
CID 119961493
1-(2-chlorophenyl)sulfonyl-4-(3-fluoro-4-methylphenyl)sulfonylpiperazine
CID 39622444
(5S)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 97143902
(3R)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291700
1-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidine
CID 646959

Frequently Asked Questions

What is the IUPAC name of 8-(3-fluoro-4-methylphenyl)sulfonyl-1-methyl-1,8-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 8-(3-fluoro-4-methylphenyl)sulfonyl-1-methyl-1,8-diazaspiro[5.5]undecan-2-one (CID 131640475) is 8-(3-fluoro-4-methylphenyl)sulfonyl-1-methyl-1,8-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 8-(3-fluoro-4-methylphenyl)sulfonyl-1-methyl-1,8-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 8-(3-fluoro-4-methylphenyl)sulfonyl-1-methyl-1,8-diazaspiro[5.5]undecan-2-one is Cc1ccc(S(=O)(=O)N2CCCC3(CCCC(=O)N3C)C2)cc1F.
What is the InChIKey of 8-(3-fluoro-4-methylphenyl)sulfonyl-1-methyl-1,8-diazaspiro[5.5]undecan-2-one?
The InChIKey is JINTVKCDXXCNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O3S/c1-13-6-7-14(11-15(13)18)24(22,23)20-10-4-9-17(12-20)8-3-5-16(21)19(17)2/h6-7,11H,3-5,8-10,12H2,1-2H3.
What are the key properties of 8-(3-fluoro-4-methylphenyl)sulfonyl-1-methyl-1,8-diazaspiro[5.5]undecan-2-one?
8-(3-fluoro-4-methylphenyl)sulfonyl-1-methyl-1,8-diazaspiro[5.5]undecan-2-one has a molecular weight of 354.45 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-fluoro-4-methylphenyl)sulfonyl-1-methyl-1,8-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 131640475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).