1-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]propane-1-sulfonamide

C20H24N4O4S — CID 24992801

IUPAC1-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]propane-1-sulfonamide
SMILESCCC(c1nc2ccccc2nc1Nc1cc(OC)ccc1CCO)S(N)(=O)=O
InChIInChI=1S/C20H24N4O4S/c1-3-18(29(21,26)27)19-20(23-16-7-5-4-6-15(16)22-19)24-17-12-14(28-2)9-8-13(17)10-11-25/h4-9,12,18,25H,3,10-11H2,1-2H3,(H,23,24)(H2,21,26,27)
InChIKeyJRKOWBOJTUXCAR-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.66
Rot. Bonds8

About 1-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]propane-1-sulfonamide

1-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]propane-1-sulfonamide (PubChem CID 24992801) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]propane-1-sulfonamide.

Molecular Properties

Compound Name1-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]propane-1-sulfonamide
PubChem CID24992801
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name1-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]propane-1-sulfonamide
SMILESCCC(c1nc2ccccc2nc1Nc1cc(OC)ccc1CCO)S(N)(=O)=O
InChIInChI=1S/C20H24N4O4S/c1-3-18(29(21,26)27)19-20(23-16-7-5-4-6-15(16)22-19)24-17-12-14(28-2)9-8-13(17)10-11-25/h4-9,12,18,25H,3,10-11H2,1-2H3,(H,23,24)(H2,21,26,27)
InChIKeyJRKOWBOJTUXCAR-UHFFFAOYSA-N
XLogP2.66
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]propane-1-sulfonamide?
The IUPAC name of 1-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]propane-1-sulfonamide (CID 24992801) is 1-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]propane-1-sulfonamide.
What is the SMILES notation for 1-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]propane-1-sulfonamide?
The canonical SMILES for 1-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]propane-1-sulfonamide is CCC(c1nc2ccccc2nc1Nc1cc(OC)ccc1CCO)S(N)(=O)=O.
What is the InChIKey of 1-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]propane-1-sulfonamide?
The InChIKey is JRKOWBOJTUXCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-3-18(29(21,26)27)19-20(23-16-7-5-4-6-15(16)22-19)24-17-12-14(28-2)9-8-13(17)10-11-25/h4-9,12,18,25H,3,10-11H2,1-2H3,(H,23,24)(H2,21,26,27).
What are the key properties of 1-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]propane-1-sulfonamide?
1-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]propane-1-sulfonamide has a molecular weight of 416.50 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]propane-1-sulfonamide is sourced from PubChem (CID 24992801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).