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

C18H17N5O6S2 — CID 44586228

IUPACN-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-N-methylsulfonylmethanesulfonamide
SMILESCOc1ccc(-n2nc3c(N(S(C)(=O)=O)S(C)(=O)=O)nc4ccccc4n3c2=O)cc1
InChIInChI=1S/C18H17N5O6S2/c1-29-13-10-8-12(9-11-13)22-18(24)21-15-7-5-4-6-14(15)19-16(17(21)20-22)23(30(2,25)26)31(3,27)28/h4-11H,1-3H3
InChIKeyGBCQZQVNIWDCGI-UHFFFAOYSA-N
MW463.50 g/mol
LogP0.77
Rot. Bonds5

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

N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-N-methylsulfonylmethanesulfonamide (PubChem CID 44586228) has the molecular formula C18H17N5O6S2 and a molecular weight of 463.50 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-N-methylsulfonylmethanesulfonamide
PubChem CID44586228
Molecular FormulaC18H17N5O6S2
Molecular Weight463.50 g/mol
Exact Mass463.06
IUPAC NameN-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-N-methylsulfonylmethanesulfonamide
SMILESCOc1ccc(-n2nc3c(N(S(C)(=O)=O)S(C)(=O)=O)nc4ccccc4n3c2=O)cc1
InChIInChI=1S/C18H17N5O6S2/c1-29-13-10-8-12(9-11-13)22-18(24)21-15-7-5-4-6-14(15)19-16(17(21)20-22)23(30(2,25)26)31(3,27)28/h4-11H,1-3H3
InChIKeyGBCQZQVNIWDCGI-UHFFFAOYSA-N
XLogP0.77
TPSA132.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-N-methylsulfonylmethanesulfonamide (CID 44586228) is N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-N-methylsulfonylmethanesulfonamide is COc1ccc(-n2nc3c(N(S(C)(=O)=O)S(C)(=O)=O)nc4ccccc4n3c2=O)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is GBCQZQVNIWDCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O6S2/c1-29-13-10-8-12(9-11-13)22-18(24)21-15-7-5-4-6-14(15)19-16(17(21)20-22)23(30(2,25)26)31(3,27)28/h4-11H,1-3H3.
What are the key properties of N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-N-methylsulfonylmethanesulfonamide?
N-[2-(4-methoxyphenyl)-1-oxo-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 463.50 g/mol, XLogP of 0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 10 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]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 44586228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).