3-[4-(2,2-dimethylbutanoyloxycarbonyl)phenoxy]sulfonylpropylsulfonyl-methylsulfonylazanide;methanimine

C18H27N2O10S3- — CID 123232885

IUPAC3-[4-(2,2-dimethylbutanoyloxycarbonyl)phenoxy]sulfonylpropylsulfonyl-methylsulfonylazanide;methanimine
SMILESCCC(C)(C)C(=O)OC(=O)c1ccc(OS(=O)(=O)CCCS(=O)(=O)[N-]S(C)(=O)=O)cc1.[H]N=C
InChIInChI=1S/C17H24NO10S3.CH3N/c1-5-17(2,3)16(20)27-15(19)13-7-9-14(10-8-13)28-31(25,26)12-6-11-30(23,24)18-29(4,21)22;1-2/h7-10H,5-6,11-12H2,1-4H3;2H,1H2/q-1;
InChIKeyPGWCGVUWJRGUPZ-UHFFFAOYSA-N
MW527.62 g/mol
LogP1.83
Rot. Bonds11

About 3-[4-(2,2-dimethylbutanoyloxycarbonyl)phenoxy]sulfonylpropylsulfonyl-methylsulfonylazanide;methanimine

3-[4-(2,2-dimethylbutanoyloxycarbonyl)phenoxy]sulfonylpropylsulfonyl-methylsulfonylazanide;methanimine (PubChem CID 123232885) has the molecular formula C18H27N2O10S3- and a molecular weight of 527.62 g/mol. Its IUPAC name is 3-[4-(2,2-dimethylbutanoyloxycarbonyl)phenoxy]sulfonylpropylsulfonyl-methylsulfonylazanide;methanimine.

Molecular Properties

Compound Name3-[4-(2,2-dimethylbutanoyloxycarbonyl)phenoxy]sulfonylpropylsulfonyl-methylsulfonylazanide;methanimine
PubChem CID123232885
Molecular FormulaC18H27N2O10S3-
Molecular Weight527.62 g/mol
Exact Mass527.08
IUPAC Name3-[4-(2,2-dimethylbutanoyloxycarbonyl)phenoxy]sulfonylpropylsulfonyl-methylsulfonylazanide;methanimine
SMILESCCC(C)(C)C(=O)OC(=O)c1ccc(OS(=O)(=O)CCCS(=O)(=O)[N-]S(C)(=O)=O)cc1.[H]N=C
InChIInChI=1S/C17H24NO10S3.CH3N/c1-5-17(2,3)16(20)27-15(19)13-7-9-14(10-8-13)28-31(25,26)12-6-11-30(23,24)18-29(4,21)22;1-2/h7-10H,5-6,11-12H2,1-4H3;2H,1H2/q-1;
InChIKeyPGWCGVUWJRGUPZ-UHFFFAOYSA-N
XLogP1.83
TPSA192.97 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-dimethylbutanoyloxycarbonyl)phenoxy]sulfonylpropylsulfonyl-methylsulfonylazanide;methanimine?
The IUPAC name of 3-[4-(2,2-dimethylbutanoyloxycarbonyl)phenoxy]sulfonylpropylsulfonyl-methylsulfonylazanide;methanimine (CID 123232885) is 3-[4-(2,2-dimethylbutanoyloxycarbonyl)phenoxy]sulfonylpropylsulfonyl-methylsulfonylazanide;methanimine.
What is the SMILES notation for 3-[4-(2,2-dimethylbutanoyloxycarbonyl)phenoxy]sulfonylpropylsulfonyl-methylsulfonylazanide;methanimine?
The canonical SMILES for 3-[4-(2,2-dimethylbutanoyloxycarbonyl)phenoxy]sulfonylpropylsulfonyl-methylsulfonylazanide;methanimine is CCC(C)(C)C(=O)OC(=O)c1ccc(OS(=O)(=O)CCCS(=O)(=O)[N-]S(C)(=O)=O)cc1.[H]N=C.
What is the InChIKey of 3-[4-(2,2-dimethylbutanoyloxycarbonyl)phenoxy]sulfonylpropylsulfonyl-methylsulfonylazanide;methanimine?
The InChIKey is PGWCGVUWJRGUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24NO10S3.CH3N/c1-5-17(2,3)16(20)27-15(19)13-7-9-14(10-8-13)28-31(25,26)12-6-11-30(23,24)18-29(4,21)22;1-2/h7-10H,5-6,11-12H2,1-4H3;2H,1H2/q-1;.
What are the key properties of 3-[4-(2,2-dimethylbutanoyloxycarbonyl)phenoxy]sulfonylpropylsulfonyl-methylsulfonylazanide;methanimine?
3-[4-(2,2-dimethylbutanoyloxycarbonyl)phenoxy]sulfonylpropylsulfonyl-methylsulfonylazanide;methanimine has a molecular weight of 527.62 g/mol, XLogP of 1.83, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-dimethylbutanoyloxycarbonyl)phenoxy]sulfonylpropylsulfonyl-methylsulfonylazanide;methanimine is sourced from PubChem (CID 123232885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).