(2E)-N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyliminopenta-2,4-diene-2-sulfonamide

C23H25N5O4S — CID 163974077

IUPAC(2E)-N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyliminopenta-2,4-diene-2-sulfonamide
SMILESC=C/C=C(\C=N\C)S(=O)(=O)Nc1nc2ccccc2nc1Nc1cc(OC)ccc1CCO
InChIInChI=1S/C23H25N5O4S/c1-4-7-18(15-24-2)33(30,31)28-23-22(25-19-8-5-6-9-20(19)26-23)27-21-14-17(32-3)11-10-16(21)12-13-29/h4-11,14-15,29H,1,12-13H2,2-3H3,(H,25,27)(H,26,28)/b18-7+,24-15+
InChIKeySSNUEJYSLULLKB-SCJVARFRSA-N
MW467.55 g/mol
LogP3.43
Rot. Bonds10

About (2E)-N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyliminopenta-2,4-diene-2-sulfonamide

(2E)-N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyliminopenta-2,4-diene-2-sulfonamide (PubChem CID 163974077) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is (2E)-N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyliminopenta-2,4-diene-2-sulfonamide.

Molecular Properties

Compound Name(2E)-N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyliminopenta-2,4-diene-2-sulfonamide
PubChem CID163974077
Molecular FormulaC23H25N5O4S
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC Name(2E)-N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyliminopenta-2,4-diene-2-sulfonamide
SMILESC=C/C=C(\C=N\C)S(=O)(=O)Nc1nc2ccccc2nc1Nc1cc(OC)ccc1CCO
InChIInChI=1S/C23H25N5O4S/c1-4-7-18(15-24-2)33(30,31)28-23-22(25-19-8-5-6-9-20(19)26-23)27-21-14-17(32-3)11-10-16(21)12-13-29/h4-11,14-15,29H,1,12-13H2,2-3H3,(H,25,27)(H,26,28)/b18-7+,24-15+
InChIKeySSNUEJYSLULLKB-SCJVARFRSA-N
XLogP3.43
TPSA125.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

CID 68699737
CID 68699737
1-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]propane-1-sulfonamide
CID 24992801
N-[3-[5-methoxy-2-(2-methylsulfanylethyl)anilino]quinoxalin-2-yl]ethanesulfonamide
CID 143739508
N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyl-2-(methylsulfanylmethyl)imidazole-4-sulfonamide
CID 143739522
2-[(dimethylamino)methyl]-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 59353081
N-[3-[5-methoxy-2-(2-methylsulfonylethyl)anilino]quinoxalin-2-yl]-3-methylsulfanylpropane-1-sulfonamide
CID 24992143
N-[3-[2-[(2R)-2,3-dihydroxypropyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 68701562
CID 68700429
CID 68700429
2-(hydroxymethyl)-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide;tetrabutylazanium
CID 68701810
N-[3-[4-(2-hydroxyethyl)-2-methoxyanilino]quinoxalin-2-yl]ethanesulfonamide
CID 174603182
benzyl 4-[[3-[5-methoxy-2-(2-methoxyethyl)anilino]quinoxalin-2-yl]sulfamoyl]piperidine-1-carboxylate
CID 59353076
N-[3-(2-ethylanilino)quinoxalin-2-yl]-4-methoxybenzenesulfonamide
CID 1392214

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyliminopenta-2,4-diene-2-sulfonamide?
The IUPAC name of (2E)-N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyliminopenta-2,4-diene-2-sulfonamide (CID 163974077) is (2E)-N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyliminopenta-2,4-diene-2-sulfonamide.
What is the SMILES notation for (2E)-N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyliminopenta-2,4-diene-2-sulfonamide?
The canonical SMILES for (2E)-N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyliminopenta-2,4-diene-2-sulfonamide is C=C/C=C(\C=N\C)S(=O)(=O)Nc1nc2ccccc2nc1Nc1cc(OC)ccc1CCO.
What is the InChIKey of (2E)-N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyliminopenta-2,4-diene-2-sulfonamide?
The InChIKey is SSNUEJYSLULLKB-SCJVARFRSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-4-7-18(15-24-2)33(30,31)28-23-22(25-19-8-5-6-9-20(19)26-23)27-21-14-17(32-3)11-10-16(21)12-13-29/h4-11,14-15,29H,1,12-13H2,2-3H3,(H,25,27)(H,26,28)/b18-7+,24-15+.
What are the key properties of (2E)-N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyliminopenta-2,4-diene-2-sulfonamide?
(2E)-N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyliminopenta-2,4-diene-2-sulfonamide has a molecular weight of 467.55 g/mol, XLogP of 3.43, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyliminopenta-2,4-diene-2-sulfonamide is sourced from PubChem (CID 163974077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).