1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone

C20H28N2O5S — CID 3237382

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCC4(CC3)OCCO4)C2)cc1
InChIInChI=1S/C20H28N2O5S/c1-16-4-6-18(7-5-16)28(24,25)22-10-2-3-17(15-22)19(23)21-11-8-20(9-12-21)26-13-14-27-20/h4-7,17H,2-3,8-15H2,1H3
InChIKeyCMULIUSPVCLMHV-UHFFFAOYSA-N
MW408.52 g/mol
LogP1.76
Rot. Bonds3

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone (PubChem CID 3237382) has the molecular formula C20H28N2O5S and a molecular weight of 408.52 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
PubChem CID3237382
Molecular FormulaC20H28N2O5S
Molecular Weight408.52 g/mol
Exact Mass408.17
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCC4(CC3)OCCO4)C2)cc1
InChIInChI=1S/C20H28N2O5S/c1-16-4-6-18(7-5-16)28(24,25)22-10-2-3-17(15-22)19(23)21-11-8-20(9-12-21)26-13-14-27-20/h4-7,17H,2-3,8-15H2,1H3
InChIKeyCMULIUSPVCLMHV-UHFFFAOYSA-N
XLogP1.76
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone (CID 3237382) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone is Cc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCC4(CC3)OCCO4)C2)cc1.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone?
The InChIKey is CMULIUSPVCLMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5S/c1-16-4-6-18(7-5-16)28(24,25)22-10-2-3-17(15-22)19(23)21-11-8-20(9-12-21)26-13-14-27-20/h4-7,17H,2-3,8-15H2,1H3.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone has a molecular weight of 408.52 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 3237382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).