4-benzylsulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane

C15H21NO4S — CID 71801636

IUPAC4-benzylsulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane
SMILESO=S(=O)(Cc1ccccc1)N1CCOC2(CCOCC2)C1
InChIInChI=1S/C15H21NO4S/c17-21(18,12-14-4-2-1-3-5-14)16-8-11-20-15(13-16)6-9-19-10-7-15/h1-5H,6-13H2
InChIKeyCHZNXXDMKMWCSE-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.40
Rot. Bonds3

About 4-benzylsulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane

4-benzylsulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane (PubChem CID 71801636) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 4-benzylsulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane.

Molecular Properties

Compound Name4-benzylsulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane
PubChem CID71801636
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name4-benzylsulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane
SMILESO=S(=O)(Cc1ccccc1)N1CCOC2(CCOCC2)C1
InChIInChI=1S/C15H21NO4S/c17-21(18,12-14-4-2-1-3-5-14)16-8-11-20-15(13-16)6-9-19-10-7-15/h1-5H,6-13H2
InChIKeyCHZNXXDMKMWCSE-UHFFFAOYSA-N
XLogP1.40
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 ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane?
The IUPAC name of 4-benzylsulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane (CID 71801636) is 4-benzylsulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane.
What is the SMILES notation for 4-benzylsulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane?
The canonical SMILES for 4-benzylsulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane is O=S(=O)(Cc1ccccc1)N1CCOC2(CCOCC2)C1.
What is the InChIKey of 4-benzylsulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane?
The InChIKey is CHZNXXDMKMWCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c17-21(18,12-14-4-2-1-3-5-14)16-8-11-20-15(13-16)6-9-19-10-7-15/h1-5H,6-13H2.
What are the key properties of 4-benzylsulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane?
4-benzylsulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane has a molecular weight of 311.40 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane is sourced from PubChem (CID 71801636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).