1-tert-butylsulfonyl-1-azaspiro[2.11]tetradecane

C17H33NO2S — CID 71406642

IUPAC1-tert-butylsulfonyl-1-azaspiro[2.11]tetradecane
SMILESCC(C)(C)S(=O)(=O)N1CC12CCCCCCCCCCC2
InChIInChI=1S/C17H33NO2S/c1-16(2,3)21(19,20)18-15-17(18)13-11-9-7-5-4-6-8-10-12-14-17/h4-15H2,1-3H3
InChIKeyLLZMDXHVWUMVKQ-UHFFFAOYSA-N
MW315.52 g/mol
LogP4.47
Rot. Bonds1

About 1-tert-butylsulfonyl-1-azaspiro[2.11]tetradecane

1-tert-butylsulfonyl-1-azaspiro[2.11]tetradecane (PubChem CID 71406642) has the molecular formula C17H33NO2S and a molecular weight of 315.52 g/mol. Its IUPAC name is 1-tert-butylsulfonyl-1-azaspiro[2.11]tetradecane.

Molecular Properties

Compound Name1-tert-butylsulfonyl-1-azaspiro[2.11]tetradecane
PubChem CID71406642
Molecular FormulaC17H33NO2S
Molecular Weight315.52 g/mol
Exact Mass315.22
IUPAC Name1-tert-butylsulfonyl-1-azaspiro[2.11]tetradecane
SMILESCC(C)(C)S(=O)(=O)N1CC12CCCCCCCCCCC2
InChIInChI=1S/C17H33NO2S/c1-16(2,3)21(19,20)18-15-17(18)13-11-9-7-5-4-6-8-10-12-14-17/h4-15H2,1-3H3
InChIKeyLLZMDXHVWUMVKQ-UHFFFAOYSA-N
XLogP4.47
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.52
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

CID 73006692
CID 73006692
CID 9837542
CID 9837542
CID 11558540
CID 11558540
CID 134884017
CID 134884017
CID 134884043
CID 134884043
CID 134402383
CID 134402383
CID 102211234
CID 102211234
CID 102211235
CID 102211235
CID 102211243
CID 102211243

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfonyl-1-azaspiro[2.11]tetradecane?
The IUPAC name of 1-tert-butylsulfonyl-1-azaspiro[2.11]tetradecane (CID 71406642) is 1-tert-butylsulfonyl-1-azaspiro[2.11]tetradecane.
What is the SMILES notation for 1-tert-butylsulfonyl-1-azaspiro[2.11]tetradecane?
The canonical SMILES for 1-tert-butylsulfonyl-1-azaspiro[2.11]tetradecane is CC(C)(C)S(=O)(=O)N1CC12CCCCCCCCCCC2.
What is the InChIKey of 1-tert-butylsulfonyl-1-azaspiro[2.11]tetradecane?
The InChIKey is LLZMDXHVWUMVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO2S/c1-16(2,3)21(19,20)18-15-17(18)13-11-9-7-5-4-6-8-10-12-14-17/h4-15H2,1-3H3.
What are the key properties of 1-tert-butylsulfonyl-1-azaspiro[2.11]tetradecane?
1-tert-butylsulfonyl-1-azaspiro[2.11]tetradecane has a molecular weight of 315.52 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfonyl-1-azaspiro[2.11]tetradecane is sourced from PubChem (CID 71406642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).