N-[2-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenoxy]ethyl]-4-sulfamoylbenzamide

C26H23N7O5S — CID 162668343

IUPACN-[2-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenoxy]ethyl]-4-sulfamoylbenzamide
SMILESNc1nc(-c2ccc(OCCNC(=O)c3ccc(S(N)(=O)=O)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIInChI=1S/C26H23N7O5S/c27-23-24-31-33(19-4-2-1-3-5-19)26(35)32(24)16-22(30-23)17-6-10-20(11-7-17)38-15-14-29-25(34)18-8-12-21(13-9-18)39(28,36)37/h1-13,16H,14-15H2,(H2,27,30)(H,29,34)(H2,28,36,37)
InChIKeyMNEFMHDHCVMLFV-UHFFFAOYSA-N
MW545.58 g/mol
LogP1.59
Rot. Bonds8

About N-[2-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenoxy]ethyl]-4-sulfamoylbenzamide

N-[2-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenoxy]ethyl]-4-sulfamoylbenzamide (PubChem CID 162668343) has the molecular formula C26H23N7O5S and a molecular weight of 545.58 g/mol. Its IUPAC name is N-[2-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenoxy]ethyl]-4-sulfamoylbenzamide.

Molecular Properties

Compound NameN-[2-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenoxy]ethyl]-4-sulfamoylbenzamide
PubChem CID162668343
Molecular FormulaC26H23N7O5S
Molecular Weight545.58 g/mol
Exact Mass545.15
IUPAC NameN-[2-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenoxy]ethyl]-4-sulfamoylbenzamide
SMILESNc1nc(-c2ccc(OCCNC(=O)c3ccc(S(N)(=O)=O)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIInChI=1S/C26H23N7O5S/c27-23-24-31-33(19-4-2-1-3-5-19)26(35)32(24)16-22(30-23)17-6-10-20(11-7-17)38-15-14-29-25(34)18-8-12-21(13-9-18)39(28,36)37/h1-13,16H,14-15H2,(H2,27,30)(H,29,34)(H2,28,36,37)
InChIKeyMNEFMHDHCVMLFV-UHFFFAOYSA-N
XLogP1.59
TPSA176.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.58
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenyl]prop-2-enamide
CID 155521694
4-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-N-(2-phenoxyethyl)benzamide
CID 44763130
4-pentoxy-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 17371674
N-[2-(4-aminophenoxy)ethyl]benzamide
CID 14121577
4-(2-fluoroethoxy)-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 75047493
4-(111C)methoxy-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 56961355
2-bromo-N-(2-phenoxyethyl)-5-sulfamoylbenzamide
CID 26676757
4-[ethyl(phenyl)sulfamoyl]-N-(2-phenoxyethyl)benzamide
CID 26903412
N-[2-(4-methoxyphenoxy)ethyl]-5-methyl-1-phenylpyrazole-3-carboxamide
CID 110372766
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 4842502
N-[2-[2-[2-[(2-aminoacetyl)amino]ethoxy]ethoxy]ethyl]-4-sulfamoylbenzamide
CID 2150
N-cyclopropyl-4-[6-phenyl-8-[2-(4-sulfamoylphenyl)ethylamino]imidazo[1,2-a]pyrazin-3-yl]benzamide
CID 57381228

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenoxy]ethyl]-4-sulfamoylbenzamide?
The IUPAC name of N-[2-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenoxy]ethyl]-4-sulfamoylbenzamide (CID 162668343) is N-[2-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenoxy]ethyl]-4-sulfamoylbenzamide.
What is the SMILES notation for N-[2-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenoxy]ethyl]-4-sulfamoylbenzamide?
The canonical SMILES for N-[2-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenoxy]ethyl]-4-sulfamoylbenzamide is Nc1nc(-c2ccc(OCCNC(=O)c3ccc(S(N)(=O)=O)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12.
What is the InChIKey of N-[2-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenoxy]ethyl]-4-sulfamoylbenzamide?
The InChIKey is MNEFMHDHCVMLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O5S/c27-23-24-31-33(19-4-2-1-3-5-19)26(35)32(24)16-22(30-23)17-6-10-20(11-7-17)38-15-14-29-25(34)18-8-12-21(13-9-18)39(28,36)37/h1-13,16H,14-15H2,(H2,27,30)(H,29,34)(H2,28,36,37).
What are the key properties of N-[2-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenoxy]ethyl]-4-sulfamoylbenzamide?
N-[2-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenoxy]ethyl]-4-sulfamoylbenzamide has a molecular weight of 545.58 g/mol, XLogP of 1.59, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(8-amino-3-oxo-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-6-yl)phenoxy]ethyl]-4-sulfamoylbenzamide is sourced from PubChem (CID 162668343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).