N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzenesulfonamide

C22H17N5O4S — CID 44586199

IUPACN-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzenesulfonamide
SMILESCOc1ccc(-n2nc3c(NS(=O)(=O)c4ccccc4)nc4ccccc4n3c2=O)cc1
InChIInChI=1S/C22H17N5O4S/c1-31-16-13-11-15(12-14-16)27-22(28)26-19-10-6-5-9-18(19)23-20(21(26)24-27)25-32(29,30)17-7-3-2-4-8-17/h2-14H,1H3,(H,23,25)
InChIKeyVCYUGUJKIBPHHS-UHFFFAOYSA-N
MW447.48 g/mol
LogP2.84
Rot. Bonds5

About N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzenesulfonamide

N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzenesulfonamide (PubChem CID 44586199) has the molecular formula C22H17N5O4S and a molecular weight of 447.48 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzenesulfonamide
PubChem CID44586199
Molecular FormulaC22H17N5O4S
Molecular Weight447.48 g/mol
Exact Mass447.10
IUPAC NameN-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzenesulfonamide
SMILESCOc1ccc(-n2nc3c(NS(=O)(=O)c4ccccc4)nc4ccccc4n3c2=O)cc1
InChIInChI=1S/C22H17N5O4S/c1-31-16-13-11-15(12-14-16)27-22(28)26-19-10-6-5-9-18(19)23-20(21(26)24-27)25-32(29,30)17-7-3-2-4-8-17/h2-14H,1H3,(H,23,25)
InChIKeyVCYUGUJKIBPHHS-UHFFFAOYSA-N
XLogP2.84
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzenesulfonamide?
The IUPAC name of N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzenesulfonamide (CID 44586199) is N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzenesulfonamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzenesulfonamide is COc1ccc(-n2nc3c(NS(=O)(=O)c4ccccc4)nc4ccccc4n3c2=O)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzenesulfonamide?
The InChIKey is VCYUGUJKIBPHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O4S/c1-31-16-13-11-15(12-14-16)27-22(28)26-19-10-6-5-9-18(19)23-20(21(26)24-27)25-32(29,30)17-7-3-2-4-8-17/h2-14H,1H3,(H,23,25).
What are the key properties of N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzenesulfonamide?
N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzenesulfonamide has a molecular weight of 447.48 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]benzenesulfonamide is sourced from PubChem (CID 44586199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).