lithium;N-[6-[4-(3-chloro-5-cyanobenzene-4-id-1-yl)oxyphenyl]quinoxalin-2-yl]methanesulfonamide;ethoxyethane

C26H22ClLiN4O4S-2 — CID 169251788

IUPAClithium;N-[6-[4-(3-chloro-5-cyanobenzene-4-id-1-yl)oxyphenyl]quinoxalin-2-yl]methanesulfonamide;ethoxyethane
SMILESCS(=O)(=O)Nc1cnc2cc(-c3ccc(Oc4cc(Cl)[c-]c(C#N)c4)cc3)ccc2n1.[CH2-]COC[CH2-].[Li+]
InChIInChI=1S/C22H14ClN4O3S.C4H8O.Li/c1-31(28,29)27-22-13-25-21-10-16(4-7-20(21)26-22)15-2-5-18(6-3-15)30-19-9-14(12-24)8-17(23)11-19;1-3-5-4-2;/h2-7,9-11,13H,1H3,(H,26,27);1-4H2;/q-1;-2;+1
InChIKeyVGVFSXHRXYLIEB-UHFFFAOYSA-N
MW528.95 g/mol
LogP2.46
Rot. Bonds7

About lithium;N-[6-[4-(3-chloro-5-cyanobenzene-4-id-1-yl)oxyphenyl]quinoxalin-2-yl]methanesulfonamide;ethoxyethane

lithium;N-[6-[4-(3-chloro-5-cyanobenzene-4-id-1-yl)oxyphenyl]quinoxalin-2-yl]methanesulfonamide;ethoxyethane (PubChem CID 169251788) has the molecular formula C26H22ClLiN4O4S-2 and a molecular weight of 528.95 g/mol. Its IUPAC name is lithium;N-[6-[4-(3-chloro-5-cyanobenzene-4-id-1-yl)oxyphenyl]quinoxalin-2-yl]methanesulfonamide;ethoxyethane.

Molecular Properties

Compound Namelithium;N-[6-[4-(3-chloro-5-cyanobenzene-4-id-1-yl)oxyphenyl]quinoxalin-2-yl]methanesulfonamide;ethoxyethane
PubChem CID169251788
Molecular FormulaC26H22ClLiN4O4S-2
Molecular Weight528.95 g/mol
Exact Mass528.12
IUPAC Namelithium;N-[6-[4-(3-chloro-5-cyanobenzene-4-id-1-yl)oxyphenyl]quinoxalin-2-yl]methanesulfonamide;ethoxyethane
SMILESCS(=O)(=O)Nc1cnc2cc(-c3ccc(Oc4cc(Cl)[c-]c(C#N)c4)cc3)ccc2n1.[CH2-]COC[CH2-].[Li+]
InChIInChI=1S/C22H14ClN4O3S.C4H8O.Li/c1-31(28,29)27-22-13-25-21-10-16(4-7-20(21)26-22)15-2-5-18(6-3-15)30-19-9-14(12-24)8-17(23)11-19;1-3-5-4-2;/h2-7,9-11,13H,1H3,(H,26,27);1-4H2;/q-1;-2;+1
InChIKeyVGVFSXHRXYLIEB-UHFFFAOYSA-N
XLogP2.46
TPSA114.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.95
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-cyclopropyloxy-3-fluorobenzonitrile;methanesulfinate
CID 169251798
N-[6-[4-[4-(2-chloroethoxy)-3-cyano-5-fluorophenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide
CID 169251850
N-[6-[4-[4-(2-chloroethoxy)-3-cyano-5-fluorophenoxy]phenyl]quinoxalin-2-yl]-1-[2-[2-cyano-6-fluoro-4-[4-[2-(methanesulfonamido)quinoxalin-6-yl]phenoxy]phenoxy]cyclopropyl]methanesulfonamide
CID 169251913
2-cyclopropyloxy-5-[4-[2-(methylamino)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)anilino]pyridine-3-carbonitrile;methanesulfinate
CID 169251960
5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-(2-chloroethoxy)-3-methylbenzonitrile;ethane;methanesulfinate
CID 169251973
N-[6-[4-[(5-cyano-6-cyclopropyloxy-3-pyridinyl)-(2,2,2-trifluoroethyl)amino]phenyl]quinoxalin-2-yl]methanesulfonamide
CID 169252286
N-[6-[4-[3-chloro-5-cyano-4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide
CID 170341916
N-[6-[4-(3-cyano-4-cyclopropyloxy-5-fluorophenoxy)phenyl]quinoxalin-2-yl]methanesulfonamide
CID 170342506
N-[6-[4-[3-chloro-5-cyano-4-(3,3,3-trifluoropropoxy)phenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide
CID 170352996
N-[6-[4-[3-cyano-4-cyclopropyloxy-5-(trifluoromethyl)phenoxy]phenyl]quinoxalin-2-yl]methanesulfonamide
CID 170396849
N-[6-[4-[3-cyano-4-cyclopropyloxy-5-fluoro-N-(2,2,2-trifluoroethyl)anilino]phenyl]quinoxalin-2-yl]methanesulfonamide
CID 170396852
N-[6-[4-(3-cyano-4-cyclopropyloxy-5-fluoro-N-methylanilino)phenyl]quinoxalin-2-yl]methanesulfonamide
CID 170396857

Frequently Asked Questions

What is the IUPAC name of lithium;N-[6-[4-(3-chloro-5-cyanobenzene-4-id-1-yl)oxyphenyl]quinoxalin-2-yl]methanesulfonamide;ethoxyethane?
The IUPAC name of lithium;N-[6-[4-(3-chloro-5-cyanobenzene-4-id-1-yl)oxyphenyl]quinoxalin-2-yl]methanesulfonamide;ethoxyethane (CID 169251788) is lithium;N-[6-[4-(3-chloro-5-cyanobenzene-4-id-1-yl)oxyphenyl]quinoxalin-2-yl]methanesulfonamide;ethoxyethane.
What is the SMILES notation for lithium;N-[6-[4-(3-chloro-5-cyanobenzene-4-id-1-yl)oxyphenyl]quinoxalin-2-yl]methanesulfonamide;ethoxyethane?
The canonical SMILES for lithium;N-[6-[4-(3-chloro-5-cyanobenzene-4-id-1-yl)oxyphenyl]quinoxalin-2-yl]methanesulfonamide;ethoxyethane is CS(=O)(=O)Nc1cnc2cc(-c3ccc(Oc4cc(Cl)[c-]c(C#N)c4)cc3)ccc2n1.[CH2-]COC[CH2-].[Li+].
What is the InChIKey of lithium;N-[6-[4-(3-chloro-5-cyanobenzene-4-id-1-yl)oxyphenyl]quinoxalin-2-yl]methanesulfonamide;ethoxyethane?
The InChIKey is VGVFSXHRXYLIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN4O3S.C4H8O.Li/c1-31(28,29)27-22-13-25-21-10-16(4-7-20(21)26-22)15-2-5-18(6-3-15)30-19-9-14(12-24)8-17(23)11-19;1-3-5-4-2;/h2-7,9-11,13H,1H3,(H,26,27);1-4H2;/q-1;-2;+1.
What are the key properties of lithium;N-[6-[4-(3-chloro-5-cyanobenzene-4-id-1-yl)oxyphenyl]quinoxalin-2-yl]methanesulfonamide;ethoxyethane?
lithium;N-[6-[4-(3-chloro-5-cyanobenzene-4-id-1-yl)oxyphenyl]quinoxalin-2-yl]methanesulfonamide;ethoxyethane has a molecular weight of 528.95 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;N-[6-[4-(3-chloro-5-cyanobenzene-4-id-1-yl)oxyphenyl]quinoxalin-2-yl]methanesulfonamide;ethoxyethane is sourced from PubChem (CID 169251788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).