3-methylsulfonyl-7,8,20,21-tetraoxa-3-azaspiro[5.15]henicosane

C17H33NO6S — CID 143649771

IUPAC3-methylsulfonyl-7,8,20,21-tetraoxa-3-azaspiro[5.15]henicosane
SMILESCS(=O)(=O)N1CCC2(CC1)OOCCCCCCCCCCCOO2
InChIInChI=1S/C17H33NO6S/c1-25(19,20)18-13-11-17(12-14-18)23-21-15-9-7-5-3-2-4-6-8-10-16-22-24-17/h2-16H2,1H3
InChIKeyQSHOBQDQOHSNPQ-UHFFFAOYSA-N
MW379.52 g/mol
LogP3.16
Rot. Bonds1

About 3-methylsulfonyl-7,8,20,21-tetraoxa-3-azaspiro[5.15]henicosane

3-methylsulfonyl-7,8,20,21-tetraoxa-3-azaspiro[5.15]henicosane (PubChem CID 143649771) has the molecular formula C17H33NO6S and a molecular weight of 379.52 g/mol. Its IUPAC name is 3-methylsulfonyl-7,8,20,21-tetraoxa-3-azaspiro[5.15]henicosane.

Molecular Properties

Compound Name3-methylsulfonyl-7,8,20,21-tetraoxa-3-azaspiro[5.15]henicosane
PubChem CID143649771
Molecular FormulaC17H33NO6S
Molecular Weight379.52 g/mol
Exact Mass379.20
IUPAC Name3-methylsulfonyl-7,8,20,21-tetraoxa-3-azaspiro[5.15]henicosane
SMILESCS(=O)(=O)N1CCC2(CC1)OOCCCCCCCCCCCOO2
InChIInChI=1S/C17H33NO6S/c1-25(19,20)18-13-11-17(12-14-18)23-21-15-9-7-5-3-2-4-6-8-10-16-22-24-17/h2-16H2,1H3
InChIKeyQSHOBQDQOHSNPQ-UHFFFAOYSA-N
XLogP3.16
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

7-methylsulfonyl-7-azaspiro[3.5]nonane
CID 126998846
12-propylsulfonyl-7,8,15,16-tetraoxa-12-azadispiro[5.2.59.26]hexadecane
CID 171348273
3-(4-methylphenyl)sulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane
CID 171355643
3-(3-chloropropylsulfonyl)-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane
CID 171356739
3,3-dimethyl-9-propylsulfonyl-1,2,4,5-tetraoxa-9-azaspiro[5.5]undecane
CID 171354931
1-iodo-4-methylsulfonylpiperazine
CID 129191929
3,3-difluoro-1-methylsulfonylpiperidine
CID 164644528
(4-methyl-1-methylsulfonylpiperidin-4-yl)methanol
CID 58959839
4-(hydroxymethyl)-1-methylsulfonylpiperidin-4-ol
CID 130490728
4-methyl-1-methylsulfonyl-4-(trifluoromethyl)azepane
CID 91434914
4-amino-1-methylsulfonylpiperidine-4-carboxylic acid
CID 130490742
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 110684444

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-7,8,20,21-tetraoxa-3-azaspiro[5.15]henicosane?
The IUPAC name of 3-methylsulfonyl-7,8,20,21-tetraoxa-3-azaspiro[5.15]henicosane (CID 143649771) is 3-methylsulfonyl-7,8,20,21-tetraoxa-3-azaspiro[5.15]henicosane.
What is the SMILES notation for 3-methylsulfonyl-7,8,20,21-tetraoxa-3-azaspiro[5.15]henicosane?
The canonical SMILES for 3-methylsulfonyl-7,8,20,21-tetraoxa-3-azaspiro[5.15]henicosane is CS(=O)(=O)N1CCC2(CC1)OOCCCCCCCCCCCOO2.
What is the InChIKey of 3-methylsulfonyl-7,8,20,21-tetraoxa-3-azaspiro[5.15]henicosane?
The InChIKey is QSHOBQDQOHSNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO6S/c1-25(19,20)18-13-11-17(12-14-18)23-21-15-9-7-5-3-2-4-6-8-10-16-22-24-17/h2-16H2,1H3.
What are the key properties of 3-methylsulfonyl-7,8,20,21-tetraoxa-3-azaspiro[5.15]henicosane?
3-methylsulfonyl-7,8,20,21-tetraoxa-3-azaspiro[5.15]henicosane has a molecular weight of 379.52 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-7,8,20,21-tetraoxa-3-azaspiro[5.15]henicosane is sourced from PubChem (CID 143649771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).