N-(3-methylsulfonylpropyl)-1,4-dioxaspiro[4.5]decan-8-amine

C12H23NO4S — CID 54905955

IUPACN-(3-methylsulfonylpropyl)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCS(=O)(=O)CCCNC1CCC2(CC1)OCCO2
InChIInChI=1S/C12H23NO4S/c1-18(14,15)10-2-7-13-11-3-5-12(6-4-11)16-8-9-17-12/h11,13H,2-10H2,1H3
InChIKeyMJSXCNVUCOZUPN-UHFFFAOYSA-N
MW277.39 g/mol
LogP0.70
Rot. Bonds5

About N-(3-methylsulfonylpropyl)-1,4-dioxaspiro[4.5]decan-8-amine

N-(3-methylsulfonylpropyl)-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 54905955) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is N-(3-methylsulfonylpropyl)-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound NameN-(3-methylsulfonylpropyl)-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID54905955
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC NameN-(3-methylsulfonylpropyl)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCS(=O)(=O)CCCNC1CCC2(CC1)OCCO2
InChIInChI=1S/C12H23NO4S/c1-18(14,15)10-2-7-13-11-3-5-12(6-4-11)16-8-9-17-12/h11,13H,2-10H2,1H3
InChIKeyMJSXCNVUCOZUPN-UHFFFAOYSA-N
XLogP0.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1,4-dioxaspiro[4.5]decan-8-yl)propane-1-sulfonamide
CID 47387385
N-[2-(1,4-dioxaspiro[4.5]decan-8-ylamino)ethyl]methanesulfonamide
CID 28732203
N-(1,1-dioxothiolan-3-yl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 43191004
2-(1,4-Dioxaspiro[4.5]decan-8-ylamino)ethanesulfonamide
CID 43551819
N-(1,1-dioxothian-4-yl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 43615064
N-(3-methyl-1,1-dioxothiolan-3-yl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 43679873
N-(1,4-dioxaspiro[4.5]decan-8-yl)propane-2-sulfonamide
CID 47372557
N-(1,4-dioxaspiro[4.5]decan-8-yl)ethanesulfonamide
CID 47372558
N-[(1,1-dioxothiolan-3-yl)methyl]-1,4-dioxaspiro[4.5]decan-8-amine
CID 54915278
N-(2-methylsulfonylethyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 54931878
N-(3-methylsulfanylpropyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 60958219
N-[3-(1,4-dioxaspiro[4.5]decan-8-ylamino)propyl]-N-ethylmethanesulfonamide
CID 61014235

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfonylpropyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of N-(3-methylsulfonylpropyl)-1,4-dioxaspiro[4.5]decan-8-amine (CID 54905955) is N-(3-methylsulfonylpropyl)-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for N-(3-methylsulfonylpropyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for N-(3-methylsulfonylpropyl)-1,4-dioxaspiro[4.5]decan-8-amine is CS(=O)(=O)CCCNC1CCC2(CC1)OCCO2.
What is the InChIKey of N-(3-methylsulfonylpropyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is MJSXCNVUCOZUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-18(14,15)10-2-7-13-11-3-5-12(6-4-11)16-8-9-17-12/h11,13H,2-10H2,1H3.
What are the key properties of N-(3-methylsulfonylpropyl)-1,4-dioxaspiro[4.5]decan-8-amine?
N-(3-methylsulfonylpropyl)-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 277.39 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfonylpropyl)-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 54905955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).