2,5-dimethoxy-N-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)benzenesulfonamide

C20H22N2O5S — CID 7527017

IUPAC2,5-dimethoxy-N-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)benzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)Nc2cc3c4c(c2)CCC(=O)N4CCC3)c1
InChIInChI=1S/C20H22N2O5S/c1-26-16-6-7-17(27-2)18(12-16)28(24,25)21-15-10-13-4-3-9-22-19(23)8-5-14(11-15)20(13)22/h6-7,10-12,21H,3-5,8-9H2,1-2H3
InChIKeyKANZNKMYSLFWLB-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.73
Rot. Bonds5

About 2,5-dimethoxy-N-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)benzenesulfonamide

2,5-dimethoxy-N-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)benzenesulfonamide (PubChem CID 7527017) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 2,5-dimethoxy-N-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dimethoxy-N-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)benzenesulfonamide
PubChem CID7527017
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name2,5-dimethoxy-N-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)benzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)Nc2cc3c4c(c2)CCC(=O)N4CCC3)c1
InChIInChI=1S/C20H22N2O5S/c1-26-16-6-7-17(27-2)18(12-16)28(24,25)21-15-10-13-4-3-9-22-19(23)8-5-14(11-15)20(13)22/h6-7,10-12,21H,3-5,8-9H2,1-2H3
InChIKeyKANZNKMYSLFWLB-UHFFFAOYSA-N
XLogP2.73
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxy-N-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)benzenesulfonamide?
The IUPAC name of 2,5-dimethoxy-N-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)benzenesulfonamide (CID 7527017) is 2,5-dimethoxy-N-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)benzenesulfonamide.
What is the SMILES notation for 2,5-dimethoxy-N-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)benzenesulfonamide?
The canonical SMILES for 2,5-dimethoxy-N-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)benzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)Nc2cc3c4c(c2)CCC(=O)N4CCC3)c1.
What is the InChIKey of 2,5-dimethoxy-N-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)benzenesulfonamide?
The InChIKey is KANZNKMYSLFWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-26-16-6-7-17(27-2)18(12-16)28(24,25)21-15-10-13-4-3-9-22-19(23)8-5-14(11-15)20(13)22/h6-7,10-12,21H,3-5,8-9H2,1-2H3.
What are the key properties of 2,5-dimethoxy-N-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)benzenesulfonamide?
2,5-dimethoxy-N-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)benzenesulfonamide has a molecular weight of 402.47 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-N-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)benzenesulfonamide is sourced from PubChem (CID 7527017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).