N-[3-[5-methoxy-2-(2-methylsulfonylethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide

C22H24N6O5S2 — CID 24992800

IUPACN-[3-[5-methoxy-2-(2-methylsulfonylethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCOc1ccc(CCS(C)(=O)=O)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
InChIInChI=1S/C22H24N6O5S2/c1-28-13-20(23-14-28)35(31,32)27-22-21(24-17-6-4-5-7-18(17)25-22)26-19-12-16(33-2)9-8-15(19)10-11-34(3,29)30/h4-9,12-14H,10-11H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyJYYUXZUNDHPLEI-UHFFFAOYSA-N
MW516.61 g/mol
LogP2.50
Rot. Bonds9

About N-[3-[5-methoxy-2-(2-methylsulfonylethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide

N-[3-[5-methoxy-2-(2-methylsulfonylethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 24992800) has the molecular formula C22H24N6O5S2 and a molecular weight of 516.61 g/mol. Its IUPAC name is N-[3-[5-methoxy-2-(2-methylsulfonylethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-methoxy-2-(2-methylsulfonylethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
PubChem CID24992800
Molecular FormulaC22H24N6O5S2
Molecular Weight516.61 g/mol
Exact Mass516.12
IUPAC NameN-[3-[5-methoxy-2-(2-methylsulfonylethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCOc1ccc(CCS(C)(=O)=O)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
InChIInChI=1S/C22H24N6O5S2/c1-28-13-20(23-14-28)35(31,32)27-22-21(24-17-6-4-5-7-18(17)25-22)26-19-12-16(33-2)9-8-15(19)10-11-34(3,29)30/h4-9,12-14H,10-11H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyJYYUXZUNDHPLEI-UHFFFAOYSA-N
XLogP2.50
TPSA145.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.61
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-methoxy-2-(2-methylsulfonylethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[3-[5-methoxy-2-(2-methylsulfonylethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (CID 24992800) is N-[3-[5-methoxy-2-(2-methylsulfonylethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-[5-methoxy-2-(2-methylsulfonylethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-[5-methoxy-2-(2-methylsulfonylethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is COc1ccc(CCS(C)(=O)=O)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1.
What is the InChIKey of N-[3-[5-methoxy-2-(2-methylsulfonylethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The InChIKey is JYYUXZUNDHPLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O5S2/c1-28-13-20(23-14-28)35(31,32)27-22-21(24-17-6-4-5-7-18(17)25-22)26-19-12-16(33-2)9-8-15(19)10-11-34(3,29)30/h4-9,12-14H,10-11H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of N-[3-[5-methoxy-2-(2-methylsulfonylethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
N-[3-[5-methoxy-2-(2-methylsulfonylethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 516.61 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-methoxy-2-(2-methylsulfonylethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 24992800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).