7-methylsulfonyl-N-propyl-1,4-dioxaspiro[4.5]decan-8-amine

C12H23NO4S — CID 62786280

IUPAC7-methylsulfonyl-N-propyl-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCCCNC1CCC2(CC1S(C)(=O)=O)OCCO2
InChIInChI=1S/C12H23NO4S/c1-3-6-13-10-4-5-12(16-7-8-17-12)9-11(10)18(2,14)15/h10-11,13H,3-9H2,1-2H3
InChIKeyZSQUXSKEHMBCOX-UHFFFAOYSA-N
MW277.39 g/mol
LogP0.69
Rot. Bonds4

About 7-methylsulfonyl-N-propyl-1,4-dioxaspiro[4.5]decan-8-amine

7-methylsulfonyl-N-propyl-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 62786280) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is 7-methylsulfonyl-N-propyl-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound Name7-methylsulfonyl-N-propyl-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID62786280
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Name7-methylsulfonyl-N-propyl-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCCCNC1CCC2(CC1S(C)(=O)=O)OCCO2
InChIInChI=1S/C12H23NO4S/c1-3-6-13-10-4-5-12(16-7-8-17-12)9-11(10)18(2,14)15/h10-11,13H,3-9H2,1-2H3
InChIKeyZSQUXSKEHMBCOX-UHFFFAOYSA-N
XLogP0.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methylsulfonyl-N-propyl-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of 7-methylsulfonyl-N-propyl-1,4-dioxaspiro[4.5]decan-8-amine (CID 62786280) is 7-methylsulfonyl-N-propyl-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for 7-methylsulfonyl-N-propyl-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for 7-methylsulfonyl-N-propyl-1,4-dioxaspiro[4.5]decan-8-amine is CCCNC1CCC2(CC1S(C)(=O)=O)OCCO2.
What is the InChIKey of 7-methylsulfonyl-N-propyl-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is ZSQUXSKEHMBCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-3-6-13-10-4-5-12(16-7-8-17-12)9-11(10)18(2,14)15/h10-11,13H,3-9H2,1-2H3.
What are the key properties of 7-methylsulfonyl-N-propyl-1,4-dioxaspiro[4.5]decan-8-amine?
7-methylsulfonyl-N-propyl-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 277.39 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfonyl-N-propyl-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 62786280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).