2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

C20H19N5O4S — CID 22553428

IUPAC2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)Cn2c(=O)c3cccn3c3cccnc32)cc1
InChIInChI=1S/C20H19N5O4S/c21-30(28,29)15-7-5-14(6-8-15)9-11-22-18(26)13-25-19-16(3-1-10-23-19)24-12-2-4-17(24)20(25)27/h1-8,10,12H,9,11,13H2,(H,22,26)(H2,21,28,29)
InChIKeyZNUWOFWQOXVKQZ-UHFFFAOYSA-N
MW425.47 g/mol
LogP0.66
Rot. Bonds6

About 2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide

2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (PubChem CID 22553428) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is 2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
PubChem CID22553428
Molecular FormulaC20H19N5O4S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC Name2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILESNS(=O)(=O)c1ccc(CCNC(=O)Cn2c(=O)c3cccn3c3cccnc32)cc1
InChIInChI=1S/C20H19N5O4S/c21-30(28,29)15-7-5-14(6-8-15)9-11-22-18(26)13-25-19-16(3-1-10-23-19)24-12-2-4-17(24)20(25)27/h1-8,10,12H,9,11,13H2,(H,22,26)(H2,21,28,29)
InChIKeyZNUWOFWQOXVKQZ-UHFFFAOYSA-N
XLogP0.66
TPSA128.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The IUPAC name of 2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide (CID 22553428) is 2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is NS(=O)(=O)c1ccc(CCNC(=O)Cn2c(=O)c3cccn3c3cccnc32)cc1.
What is the InChIKey of 2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
The InChIKey is ZNUWOFWQOXVKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S/c21-30(28,29)15-7-5-14(6-8-15)9-11-22-18(26)13-25-19-16(3-1-10-23-19)24-12-2-4-17(24)20(25)27/h1-8,10,12H,9,11,13H2,(H,22,26)(H2,21,28,29).
What are the key properties of 2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide?
2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide has a molecular weight of 425.47 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide is sourced from PubChem (CID 22553428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).