4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylsulfonyl)cyclohexa-1,3-diene-1-carbonitrile

C13H16N2O4S — CID 142131326

IUPAC4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylsulfonyl)cyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=CC=C(S(=O)(=O)N2CCC3(C2)OCCO3)CC1
InChIInChI=1S/C13H16N2O4S/c14-9-11-1-3-12(4-2-11)20(16,17)15-6-5-13(10-15)18-7-8-19-13/h1,3H,2,4-8,10H2
InChIKeyYZUCFJHLEQYXAC-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.89
Rot. Bonds2

About 4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylsulfonyl)cyclohexa-1,3-diene-1-carbonitrile

4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylsulfonyl)cyclohexa-1,3-diene-1-carbonitrile (PubChem CID 142131326) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylsulfonyl)cyclohexa-1,3-diene-1-carbonitrile.

Molecular Properties

Compound Name4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylsulfonyl)cyclohexa-1,3-diene-1-carbonitrile
PubChem CID142131326
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylsulfonyl)cyclohexa-1,3-diene-1-carbonitrile
SMILESN#CC1=CC=C(S(=O)(=O)N2CCC3(C2)OCCO3)CC1
InChIInChI=1S/C13H16N2O4S/c14-9-11-1-3-12(4-2-11)20(16,17)15-6-5-13(10-15)18-7-8-19-13/h1,3H,2,4-8,10H2
InChIKeyYZUCFJHLEQYXAC-UHFFFAOYSA-N
XLogP0.89
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylsulfonyl)cyclohexa-1,3-diene-1-carbonitrile?
The IUPAC name of 4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylsulfonyl)cyclohexa-1,3-diene-1-carbonitrile (CID 142131326) is 4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylsulfonyl)cyclohexa-1,3-diene-1-carbonitrile.
What is the SMILES notation for 4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylsulfonyl)cyclohexa-1,3-diene-1-carbonitrile?
The canonical SMILES for 4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylsulfonyl)cyclohexa-1,3-diene-1-carbonitrile is N#CC1=CC=C(S(=O)(=O)N2CCC3(C2)OCCO3)CC1.
What is the InChIKey of 4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylsulfonyl)cyclohexa-1,3-diene-1-carbonitrile?
The InChIKey is YZUCFJHLEQYXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c14-9-11-1-3-12(4-2-11)20(16,17)15-6-5-13(10-15)18-7-8-19-13/h1,3H,2,4-8,10H2.
What are the key properties of 4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylsulfonyl)cyclohexa-1,3-diene-1-carbonitrile?
4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylsulfonyl)cyclohexa-1,3-diene-1-carbonitrile has a molecular weight of 296.35 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylsulfonyl)cyclohexa-1,3-diene-1-carbonitrile is sourced from PubChem (CID 142131326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).