6-[8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azaspiro[4.5]decan-3-yl]-2-oxa-6-azaspiro[3.3]heptane

C21H29FN2O4S — CID 169144180

IUPAC6-[8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azaspiro[4.5]decan-3-yl]-2-oxa-6-azaspiro[3.3]heptane
SMILESCOc1ccc(S(=O)(=O)N2CCC3(CCC(N4CC5(COC5)C4)C3)CC2)cc1F
InChIInChI=1S/C21H29FN2O4S/c1-27-19-3-2-17(10-18(19)22)29(25,26)24-8-6-20(7-9-24)5-4-16(11-20)23-12-21(13-23)14-28-15-21/h2-3,10,16H,4-9,11-15H2,1H3
InChIKeyVUNXBTNQWLTCTN-UHFFFAOYSA-N
MW424.54 g/mol
LogP2.49
Rot. Bonds4

About 6-[8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azaspiro[4.5]decan-3-yl]-2-oxa-6-azaspiro[3.3]heptane

6-[8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azaspiro[4.5]decan-3-yl]-2-oxa-6-azaspiro[3.3]heptane (PubChem CID 169144180) has the molecular formula C21H29FN2O4S and a molecular weight of 424.54 g/mol. Its IUPAC name is 6-[8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azaspiro[4.5]decan-3-yl]-2-oxa-6-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azaspiro[4.5]decan-3-yl]-2-oxa-6-azaspiro[3.3]heptane
PubChem CID169144180
Molecular FormulaC21H29FN2O4S
Molecular Weight424.54 g/mol
Exact Mass424.18
IUPAC Name6-[8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azaspiro[4.5]decan-3-yl]-2-oxa-6-azaspiro[3.3]heptane
SMILESCOc1ccc(S(=O)(=O)N2CCC3(CCC(N4CC5(COC5)C4)C3)CC2)cc1F
InChIInChI=1S/C21H29FN2O4S/c1-27-19-3-2-17(10-18(19)22)29(25,26)24-8-6-20(7-9-24)5-4-16(11-20)23-12-21(13-23)14-28-15-21/h2-3,10,16H,4-9,11-15H2,1H3
InChIKeyVUNXBTNQWLTCTN-UHFFFAOYSA-N
XLogP2.49
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azaspiro[4.5]decan-3-yl]-2-oxa-6-azaspiro[3.3]heptane with MolForge

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Related Compounds

(4R,5R)-7-(3-fluoro-4-methoxyphenyl)sulfonyl-4-methoxy-7-azaspiro[4.5]decane
CID 135104842
1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-methylsulfonylpiperazine
CID 110818979
(2S,3aS,7aR)-5-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
CID 97388841
(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-3-amine
CID 93217043
(5S)-2-(3-fluoro-4-methoxyphenyl)sulfonyl-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 97143902
1-ethyl-4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazine
CID 39730317
4-[8-(4-ethoxyphenyl)sulfonyl-8-azaspiro[4.5]decan-3-yl]morpholine
CID 170120954
(3S)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993531
methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732193
1-[1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977752
2-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 120583978
(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81127690

Frequently Asked Questions

What is the IUPAC name of 6-[8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azaspiro[4.5]decan-3-yl]-2-oxa-6-azaspiro[3.3]heptane?
The IUPAC name of 6-[8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azaspiro[4.5]decan-3-yl]-2-oxa-6-azaspiro[3.3]heptane (CID 169144180) is 6-[8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azaspiro[4.5]decan-3-yl]-2-oxa-6-azaspiro[3.3]heptane.
What is the SMILES notation for 6-[8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azaspiro[4.5]decan-3-yl]-2-oxa-6-azaspiro[3.3]heptane?
The canonical SMILES for 6-[8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azaspiro[4.5]decan-3-yl]-2-oxa-6-azaspiro[3.3]heptane is COc1ccc(S(=O)(=O)N2CCC3(CCC(N4CC5(COC5)C4)C3)CC2)cc1F.
What is the InChIKey of 6-[8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azaspiro[4.5]decan-3-yl]-2-oxa-6-azaspiro[3.3]heptane?
The InChIKey is VUNXBTNQWLTCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O4S/c1-27-19-3-2-17(10-18(19)22)29(25,26)24-8-6-20(7-9-24)5-4-16(11-20)23-12-21(13-23)14-28-15-21/h2-3,10,16H,4-9,11-15H2,1H3.
What are the key properties of 6-[8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azaspiro[4.5]decan-3-yl]-2-oxa-6-azaspiro[3.3]heptane?
6-[8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azaspiro[4.5]decan-3-yl]-2-oxa-6-azaspiro[3.3]heptane has a molecular weight of 424.54 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(3-fluoro-4-methoxyphenyl)sulfonyl-8-azaspiro[4.5]decan-3-yl]-2-oxa-6-azaspiro[3.3]heptane is sourced from PubChem (CID 169144180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).