2-(butylamino)-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide;methane

C28H34N6O5S — CID 162126396

IUPAC2-(butylamino)-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide;methane
SMILESC.CCCCNCC(=O)Nc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(O)cc(OC)c2)c1
InChIInChI=1S/C27H30N6O5S.CH4/c1-3-4-12-28-17-25(35)29-18-8-7-9-22(15-18)39(36,37)33-27-26(31-23-10-5-6-11-24(23)32-27)30-19-13-20(34)16-21(14-19)38-2;/h5-11,13-16,28,34H,3-4,12,17H2,1-2H3,(H,29,35)(H,30,31)(H,32,33);1H4
InChIKeyZIBWFWWVFSLPSN-UHFFFAOYSA-N
MW566.68 g/mol
LogP4.85
Rot. Bonds12

About 2-(butylamino)-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide;methane

2-(butylamino)-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide;methane (PubChem CID 162126396) has the molecular formula C28H34N6O5S and a molecular weight of 566.68 g/mol. Its IUPAC name is 2-(butylamino)-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide;methane.

Molecular Properties

Compound Name2-(butylamino)-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide;methane
PubChem CID162126396
Molecular FormulaC28H34N6O5S
Molecular Weight566.68 g/mol
Exact Mass566.23
IUPAC Name2-(butylamino)-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide;methane
SMILESC.CCCCNCC(=O)Nc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(O)cc(OC)c2)c1
InChIInChI=1S/C27H30N6O5S.CH4/c1-3-4-12-28-17-25(35)29-18-8-7-9-22(15-18)39(36,37)33-27-26(31-23-10-5-6-11-24(23)32-27)30-19-13-20(34)16-21(14-19)38-2;/h5-11,13-16,28,34H,3-4,12,17H2,1-2H3,(H,29,35)(H,30,31)(H,32,33);1H4
InChIKeyZIBWFWWVFSLPSN-UHFFFAOYSA-N
XLogP4.85
TPSA154.57 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.68
LogP ≤ 54.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(2-phenylpropylamino)acetamide
CID 59249161
2-[(5-fluoro-2-methylphenyl)methylamino]-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
CID 59249110
N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-4-methylpentanamide;methane
CID 158201665
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[2-(prop-2-enylamino)ethylamino]acetamide
CID 143443028
N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(3-methylphenoxy)acetamide
CID 59249214
N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[(4-methylphenyl)methoxyamino]acetamide
CID 59249129
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(2-methylpropylamino)acetamide
CID 59272561
2-[ethyl(propan-2-yl)amino]-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
CID 59249131
2-(4-formylpiperazin-1-yl)-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
CID 59249191
2-bromo-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
CID 59249165
N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-pyridin-3-ylacetamide
CID 59249030
2-(butylamino)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]amino]sulfanylphenyl]acetamide
CID 145495869

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide;methane?
The IUPAC name of 2-(butylamino)-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide;methane (CID 162126396) is 2-(butylamino)-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide;methane.
What is the SMILES notation for 2-(butylamino)-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide;methane?
The canonical SMILES for 2-(butylamino)-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide;methane is C.CCCCNCC(=O)Nc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(O)cc(OC)c2)c1.
What is the InChIKey of 2-(butylamino)-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide;methane?
The InChIKey is ZIBWFWWVFSLPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O5S.CH4/c1-3-4-12-28-17-25(35)29-18-8-7-9-22(15-18)39(36,37)33-27-26(31-23-10-5-6-11-24(23)32-27)30-19-13-20(34)16-21(14-19)38-2;/h5-11,13-16,28,34H,3-4,12,17H2,1-2H3,(H,29,35)(H,30,31)(H,32,33);1H4.
What are the key properties of 2-(butylamino)-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide;methane?
2-(butylamino)-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide;methane has a molecular weight of 566.68 g/mol, XLogP of 4.85, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-N-[3-[[3-(3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide;methane is sourced from PubChem (CID 162126396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).