2-benzylsulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane

C15H21NO4S — CID 90537508

IUPAC2-benzylsulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane
SMILESCC1(C)OCC2(CO1)CN(S(=O)(=O)Cc1ccccc1)C2
InChIInChI=1S/C15H21NO4S/c1-14(2)19-11-15(12-20-14)9-16(10-15)21(17,18)8-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3
InChIKeyAKMLKUVPJXUDRT-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.60
Rot. Bonds3

About 2-benzylsulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane

2-benzylsulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane (PubChem CID 90537508) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-benzylsulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane.

Molecular Properties

Compound Name2-benzylsulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane
PubChem CID90537508
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-benzylsulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane
SMILESCC1(C)OCC2(CO1)CN(S(=O)(=O)Cc1ccccc1)C2
InChIInChI=1S/C15H21NO4S/c1-14(2)19-11-15(12-20-14)9-16(10-15)21(17,18)8-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3
InChIKeyAKMLKUVPJXUDRT-UHFFFAOYSA-N
XLogP1.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane?
The IUPAC name of 2-benzylsulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane (CID 90537508) is 2-benzylsulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane.
What is the SMILES notation for 2-benzylsulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane?
The canonical SMILES for 2-benzylsulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane is CC1(C)OCC2(CO1)CN(S(=O)(=O)Cc1ccccc1)C2.
What is the InChIKey of 2-benzylsulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane?
The InChIKey is AKMLKUVPJXUDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-14(2)19-11-15(12-20-14)9-16(10-15)21(17,18)8-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3.
What are the key properties of 2-benzylsulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane?
2-benzylsulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane has a molecular weight of 311.40 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane is sourced from PubChem (CID 90537508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).