6-(5-fluoro-2-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-6-azaspiro[3.4]octane-8-carboxamide

C21H24FN3O3S — CID 155881374

IUPAC6-(5-fluoro-2-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-6-azaspiro[3.4]octane-8-carboxamide
SMILESCc1ccc(F)cc1S(=O)(=O)N1CC(C(=O)NCc2cccnc2)C2(CCC2)C1
InChIInChI=1S/C21H24FN3O3S/c1-15-5-6-17(22)10-19(15)29(27,28)25-13-18(21(14-25)7-3-8-21)20(26)24-12-16-4-2-9-23-11-16/h2,4-6,9-11,18H,3,7-8,12-14H2,1H3,(H,24,26)
InChIKeyAEFSPHWXKJQNLT-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.64
Rot. Bonds5

About 6-(5-fluoro-2-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-6-azaspiro[3.4]octane-8-carboxamide

6-(5-fluoro-2-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-6-azaspiro[3.4]octane-8-carboxamide (PubChem CID 155881374) has the molecular formula C21H24FN3O3S and a molecular weight of 417.51 g/mol. Its IUPAC name is 6-(5-fluoro-2-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-6-azaspiro[3.4]octane-8-carboxamide.

Molecular Properties

Compound Name6-(5-fluoro-2-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-6-azaspiro[3.4]octane-8-carboxamide
PubChem CID155881374
Molecular FormulaC21H24FN3O3S
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC Name6-(5-fluoro-2-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-6-azaspiro[3.4]octane-8-carboxamide
SMILESCc1ccc(F)cc1S(=O)(=O)N1CC(C(=O)NCc2cccnc2)C2(CCC2)C1
InChIInChI=1S/C21H24FN3O3S/c1-15-5-6-17(22)10-19(15)29(27,28)25-13-18(21(14-25)7-3-8-21)20(26)24-12-16-4-2-9-23-11-16/h2,4-6,9-11,18H,3,7-8,12-14H2,1H3,(H,24,26)
InChIKeyAEFSPHWXKJQNLT-UHFFFAOYSA-N
XLogP2.64
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(pyridin-3-ylmethyl)-6-quinolin-8-ylsulfonyl-6-azaspiro[3.4]octane-8-carboxamide
CID 155880452
(2S,3R)-5-(3-fluoro-4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492714
2-(benzenesulfonyl)-N-(2-pyridin-3-ylethyl)-2-azaspiro[4.5]decane-4-carboxamide
CID 53183476
N-cyclohexyl-2-(5-fluoro-2-methylphenyl)sulfonyl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 91912684
2-cyclopropylsulfonyl-N-[(3-fluorophenyl)methyl]-2-azaspiro[4.5]decane-4-carboxamide
CID 53183442
(4S)-2-cyclopropylsulfonyl-N-[(3-fluorophenyl)methyl]-2-azaspiro[4.5]decane-4-carboxamide
CID 129369274
(2S,3S)-5-(3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492643
(4S)-N-[(2-methoxyphenyl)methyl]-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide
CID 95105867
2-pyridin-3-ylsulfonyl-N-(thiophen-2-ylmethyl)-2-azaspiro[4.5]decane-4-carboxamide
CID 53183516
N-(2-piperidin-1-ylethyl)-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide
CID 53183521
(4R)-N-(3-piperidin-1-ylpropyl)-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide
CID 95105953
(3R)-N-(pyridin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 7379275

Frequently Asked Questions

What is the IUPAC name of 6-(5-fluoro-2-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-6-azaspiro[3.4]octane-8-carboxamide?
The IUPAC name of 6-(5-fluoro-2-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-6-azaspiro[3.4]octane-8-carboxamide (CID 155881374) is 6-(5-fluoro-2-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-6-azaspiro[3.4]octane-8-carboxamide.
What is the SMILES notation for 6-(5-fluoro-2-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-6-azaspiro[3.4]octane-8-carboxamide?
The canonical SMILES for 6-(5-fluoro-2-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-6-azaspiro[3.4]octane-8-carboxamide is Cc1ccc(F)cc1S(=O)(=O)N1CC(C(=O)NCc2cccnc2)C2(CCC2)C1.
What is the InChIKey of 6-(5-fluoro-2-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-6-azaspiro[3.4]octane-8-carboxamide?
The InChIKey is AEFSPHWXKJQNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3S/c1-15-5-6-17(22)10-19(15)29(27,28)25-13-18(21(14-25)7-3-8-21)20(26)24-12-16-4-2-9-23-11-16/h2,4-6,9-11,18H,3,7-8,12-14H2,1H3,(H,24,26).
What are the key properties of 6-(5-fluoro-2-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-6-azaspiro[3.4]octane-8-carboxamide?
6-(5-fluoro-2-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-6-azaspiro[3.4]octane-8-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-fluoro-2-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)-6-azaspiro[3.4]octane-8-carboxamide is sourced from PubChem (CID 155881374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).