ethyl 2-(7-methoxy-4-methylsulfonyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl)acetate

C17H24N2O6S — CID 118738559

IUPACethyl 2-(7-methoxy-4-methylsulfonyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl)acetate
SMILESCCOC(=O)CN1C(=O)CN(S(C)(=O)=O)CCC(OC)c2ccccc21
InChIInChI=1S/C17H24N2O6S/c1-4-25-17(21)12-19-14-8-6-5-7-13(14)15(24-2)9-10-18(11-16(19)20)26(3,22)23/h5-8,15H,4,9-12H2,1-3H3
InChIKeyZCOYNRIPXXSXGG-UHFFFAOYSA-N
MW384.45 g/mol
LogP0.94
Rot. Bonds5

About ethyl 2-(7-methoxy-4-methylsulfonyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl)acetate

ethyl 2-(7-methoxy-4-methylsulfonyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl)acetate (PubChem CID 118738559) has the molecular formula C17H24N2O6S and a molecular weight of 384.45 g/mol. Its IUPAC name is ethyl 2-(7-methoxy-4-methylsulfonyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(7-methoxy-4-methylsulfonyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl)acetate
PubChem CID118738559
Molecular FormulaC17H24N2O6S
Molecular Weight384.45 g/mol
Exact Mass384.14
IUPAC Nameethyl 2-(7-methoxy-4-methylsulfonyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl)acetate
SMILESCCOC(=O)CN1C(=O)CN(S(C)(=O)=O)CCC(OC)c2ccccc21
InChIInChI=1S/C17H24N2O6S/c1-4-25-17(21)12-19-14-8-6-5-7-13(14)15(24-2)9-10-18(11-16(19)20)26(3,22)23/h5-8,15H,4,9-12H2,1-3H3
InChIKeyZCOYNRIPXXSXGG-UHFFFAOYSA-N
XLogP0.94
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-methoxy-4-methylsulfonyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl)acetate?
The IUPAC name of ethyl 2-(7-methoxy-4-methylsulfonyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl)acetate (CID 118738559) is ethyl 2-(7-methoxy-4-methylsulfonyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(7-methoxy-4-methylsulfonyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl)acetate?
The canonical SMILES for ethyl 2-(7-methoxy-4-methylsulfonyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl)acetate is CCOC(=O)CN1C(=O)CN(S(C)(=O)=O)CCC(OC)c2ccccc21.
What is the InChIKey of ethyl 2-(7-methoxy-4-methylsulfonyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl)acetate?
The InChIKey is ZCOYNRIPXXSXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6S/c1-4-25-17(21)12-19-14-8-6-5-7-13(14)15(24-2)9-10-18(11-16(19)20)26(3,22)23/h5-8,15H,4,9-12H2,1-3H3.
What are the key properties of ethyl 2-(7-methoxy-4-methylsulfonyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl)acetate?
ethyl 2-(7-methoxy-4-methylsulfonyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl)acetate has a molecular weight of 384.45 g/mol, XLogP of 0.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-methoxy-4-methylsulfonyl-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl)acetate is sourced from PubChem (CID 118738559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).