7,7-dimethyl-2-(4-methylphenyl)sulfonyl-6,8-dioxa-2-azaspiro[3.5]nonane

C15H21NO4S — CID 23319892

IUPAC7,7-dimethyl-2-(4-methylphenyl)sulfonyl-6,8-dioxa-2-azaspiro[3.5]nonane
SMILESCc1ccc(S(=O)(=O)N2CC3(COC(C)(C)OC3)C2)cc1
InChIInChI=1S/C15H21NO4S/c1-12-4-6-13(7-5-12)21(17,18)16-8-15(9-16)10-19-14(2,3)20-11-15/h4-7H,8-11H2,1-3H3
InChIKeyVIIHDYGCBIYCCK-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.77
Rot. Bonds2

About 7,7-dimethyl-2-(4-methylphenyl)sulfonyl-6,8-dioxa-2-azaspiro[3.5]nonane

7,7-dimethyl-2-(4-methylphenyl)sulfonyl-6,8-dioxa-2-azaspiro[3.5]nonane (PubChem CID 23319892) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 7,7-dimethyl-2-(4-methylphenyl)sulfonyl-6,8-dioxa-2-azaspiro[3.5]nonane.

Molecular Properties

Compound Name7,7-dimethyl-2-(4-methylphenyl)sulfonyl-6,8-dioxa-2-azaspiro[3.5]nonane
PubChem CID23319892
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name7,7-dimethyl-2-(4-methylphenyl)sulfonyl-6,8-dioxa-2-azaspiro[3.5]nonane
SMILESCc1ccc(S(=O)(=O)N2CC3(COC(C)(C)OC3)C2)cc1
InChIInChI=1S/C15H21NO4S/c1-12-4-6-13(7-5-12)21(17,18)16-8-15(9-16)10-19-14(2,3)20-11-15/h4-7H,8-11H2,1-3H3
InChIKeyVIIHDYGCBIYCCK-UHFFFAOYSA-N
XLogP1.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-(4-methylphenyl)sulfonyl-6,8-dioxa-2-azaspiro[3.5]nonane?
The IUPAC name of 7,7-dimethyl-2-(4-methylphenyl)sulfonyl-6,8-dioxa-2-azaspiro[3.5]nonane (CID 23319892) is 7,7-dimethyl-2-(4-methylphenyl)sulfonyl-6,8-dioxa-2-azaspiro[3.5]nonane.
What is the SMILES notation for 7,7-dimethyl-2-(4-methylphenyl)sulfonyl-6,8-dioxa-2-azaspiro[3.5]nonane?
The canonical SMILES for 7,7-dimethyl-2-(4-methylphenyl)sulfonyl-6,8-dioxa-2-azaspiro[3.5]nonane is Cc1ccc(S(=O)(=O)N2CC3(COC(C)(C)OC3)C2)cc1.
What is the InChIKey of 7,7-dimethyl-2-(4-methylphenyl)sulfonyl-6,8-dioxa-2-azaspiro[3.5]nonane?
The InChIKey is VIIHDYGCBIYCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-12-4-6-13(7-5-12)21(17,18)16-8-15(9-16)10-19-14(2,3)20-11-15/h4-7H,8-11H2,1-3H3.
What are the key properties of 7,7-dimethyl-2-(4-methylphenyl)sulfonyl-6,8-dioxa-2-azaspiro[3.5]nonane?
7,7-dimethyl-2-(4-methylphenyl)sulfonyl-6,8-dioxa-2-azaspiro[3.5]nonane has a molecular weight of 311.40 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-(4-methylphenyl)sulfonyl-6,8-dioxa-2-azaspiro[3.5]nonane is sourced from PubChem (CID 23319892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).