2-(4-ethylsulfonyl-7-methoxy-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl)-N-methylacetamide

C17H25N3O5S — CID 118738562

IUPAC2-(4-ethylsulfonyl-7-methoxy-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl)-N-methylacetamide
SMILESCCS(=O)(=O)N1CCC(OC)c2ccccc2N(CC(=O)NC)C(=O)C1
InChIInChI=1S/C17H25N3O5S/c1-4-26(23,24)19-10-9-15(25-3)13-7-5-6-8-14(13)20(17(22)12-19)11-16(21)18-2/h5-8,15H,4,9-12H2,1-3H3,(H,18,21)
InChIKeyOBAWJTSXZDDFPJ-UHFFFAOYSA-N
MW383.47 g/mol
LogP0.51
Rot. Bonds5

About 2-(4-ethylsulfonyl-7-methoxy-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl)-N-methylacetamide

2-(4-ethylsulfonyl-7-methoxy-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl)-N-methylacetamide (PubChem CID 118738562) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-(4-ethylsulfonyl-7-methoxy-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonyl-7-methoxy-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl)-N-methylacetamide
PubChem CID118738562
Molecular FormulaC17H25N3O5S
Molecular Weight383.47 g/mol
Exact Mass383.15
IUPAC Name2-(4-ethylsulfonyl-7-methoxy-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl)-N-methylacetamide
SMILESCCS(=O)(=O)N1CCC(OC)c2ccccc2N(CC(=O)NC)C(=O)C1
InChIInChI=1S/C17H25N3O5S/c1-4-26(23,24)19-10-9-15(25-3)13-7-5-6-8-14(13)20(17(22)12-19)11-16(21)18-2/h5-8,15H,4,9-12H2,1-3H3,(H,18,21)
InChIKeyOBAWJTSXZDDFPJ-UHFFFAOYSA-N
XLogP0.51
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonyl-7-methoxy-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl)-N-methylacetamide?
The IUPAC name of 2-(4-ethylsulfonyl-7-methoxy-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl)-N-methylacetamide (CID 118738562) is 2-(4-ethylsulfonyl-7-methoxy-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl)-N-methylacetamide.
What is the SMILES notation for 2-(4-ethylsulfonyl-7-methoxy-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl)-N-methylacetamide?
The canonical SMILES for 2-(4-ethylsulfonyl-7-methoxy-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl)-N-methylacetamide is CCS(=O)(=O)N1CCC(OC)c2ccccc2N(CC(=O)NC)C(=O)C1.
What is the InChIKey of 2-(4-ethylsulfonyl-7-methoxy-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl)-N-methylacetamide?
The InChIKey is OBAWJTSXZDDFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5S/c1-4-26(23,24)19-10-9-15(25-3)13-7-5-6-8-14(13)20(17(22)12-19)11-16(21)18-2/h5-8,15H,4,9-12H2,1-3H3,(H,18,21).
What are the key properties of 2-(4-ethylsulfonyl-7-methoxy-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl)-N-methylacetamide?
2-(4-ethylsulfonyl-7-methoxy-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl)-N-methylacetamide has a molecular weight of 383.47 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonyl-7-methoxy-2-oxo-3,5,6,7-tetrahydro-1,4-benzodiazonin-1-yl)-N-methylacetamide is sourced from PubChem (CID 118738562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).