[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-[5-[[dimethylamino(dimethylazaniumylidene)methyl]amino]-2-methylphenyl]sulfonylazanide

C27H30ClN7O3S — CID 59249045

IUPAC[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-[5-[[dimethylamino(dimethylazaniumylidene)methyl]amino]-2-methylphenyl]sulfonylazanide
SMILESCOc1ccc(Cl)c(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2cc(NC(N(C)C)=[N+](C)C)ccc2C)c1
InChIInChI=1S/C27H29ClN7O3S/c1-17-11-12-18(29-27(34(2)3)35(4)5)15-24(17)39(36,37)33-26-25(30-21-9-7-8-10-22(21)31-26)32-23-16-19(38-6)13-14-20(23)28/h7-16H,1-6H3,(H-,30,31,32,33)/q-1/p+1
InChIKeyPJCNJFXLKMSVKJ-UHFFFAOYSA-O
MW568.10 g/mol
LogP5.34
Rot. Bonds7

About [3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-[5-[[dimethylamino(dimethylazaniumylidene)methyl]amino]-2-methylphenyl]sulfonylazanide

[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-[5-[[dimethylamino(dimethylazaniumylidene)methyl]amino]-2-methylphenyl]sulfonylazanide (PubChem CID 59249045) has the molecular formula C27H30ClN7O3S and a molecular weight of 568.10 g/mol. Its IUPAC name is [3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-[5-[[dimethylamino(dimethylazaniumylidene)methyl]amino]-2-methylphenyl]sulfonylazanide.

Molecular Properties

Compound Name[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-[5-[[dimethylamino(dimethylazaniumylidene)methyl]amino]-2-methylphenyl]sulfonylazanide
PubChem CID59249045
Molecular FormulaC27H30ClN7O3S
Molecular Weight568.10 g/mol
Exact Mass567.18
IUPAC Name[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-[5-[[dimethylamino(dimethylazaniumylidene)methyl]amino]-2-methylphenyl]sulfonylazanide
SMILESCOc1ccc(Cl)c(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2cc(NC(N(C)C)=[N+](C)C)ccc2C)c1
InChIInChI=1S/C27H29ClN7O3S/c1-17-11-12-18(29-27(34(2)3)35(4)5)15-24(17)39(36,37)33-26-25(30-21-9-7-8-10-22(21)31-26)32-23-16-19(38-6)13-14-20(23)28/h7-16H,1-6H3,(H-,30,31,32,33)/q-1/p+1
InChIKeyPJCNJFXLKMSVKJ-UHFFFAOYSA-O
XLogP5.34
TPSA113.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.10
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-4-methylanilino]-(dimethylamino)methylidene]-dimethylazanium
CID 57448676
(2S)-2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-4-methylphenyl]propanamide
CID 59249126
2-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-4-methylanilino]-2-methylpropanamide
CID 66617433
[3-(3-chloro-4-methoxyanilino)quinoxalin-2-yl]-(3,4-dimethylphenyl)sulfonylazanide
CID 2036399
[3-(3,4-dichloroanilino)quinoxalin-2-yl]-(3,4-dimethylphenyl)sulfonylazanide
CID 2032383
3-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-2-methylbenzenesulfonamide
CID 68745683
N-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(2-fluoroethylamino)acetamide
CID 59249132
(2S)-2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]propanamide
CID 59249211
N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-(dimethylaminocarbamoyl)benzenesulfonamide
CID 57448635
2-amino-N-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]butanamide;hydrochloride
CID 66617370
[3-(3,5-dichloroanilino)quinoxalin-2-yl]-(3,4-dimethylphenyl)sulfonylazanide
CID 2031350
(2R)-N-[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyrrolidine-2-carboxamide
CID 57448475

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-[5-[[dimethylamino(dimethylazaniumylidene)methyl]amino]-2-methylphenyl]sulfonylazanide?
The IUPAC name of [3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-[5-[[dimethylamino(dimethylazaniumylidene)methyl]amino]-2-methylphenyl]sulfonylazanide (CID 59249045) is [3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-[5-[[dimethylamino(dimethylazaniumylidene)methyl]amino]-2-methylphenyl]sulfonylazanide.
What is the SMILES notation for [3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-[5-[[dimethylamino(dimethylazaniumylidene)methyl]amino]-2-methylphenyl]sulfonylazanide?
The canonical SMILES for [3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-[5-[[dimethylamino(dimethylazaniumylidene)methyl]amino]-2-methylphenyl]sulfonylazanide is COc1ccc(Cl)c(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2cc(NC(N(C)C)=[N+](C)C)ccc2C)c1.
What is the InChIKey of [3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-[5-[[dimethylamino(dimethylazaniumylidene)methyl]amino]-2-methylphenyl]sulfonylazanide?
The InChIKey is PJCNJFXLKMSVKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H29ClN7O3S/c1-17-11-12-18(29-27(34(2)3)35(4)5)15-24(17)39(36,37)33-26-25(30-21-9-7-8-10-22(21)31-26)32-23-16-19(38-6)13-14-20(23)28/h7-16H,1-6H3,(H-,30,31,32,33)/q-1/p+1.
What are the key properties of [3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-[5-[[dimethylamino(dimethylazaniumylidene)methyl]amino]-2-methylphenyl]sulfonylazanide?
[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-[5-[[dimethylamino(dimethylazaniumylidene)methyl]amino]-2-methylphenyl]sulfonylazanide has a molecular weight of 568.10 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-[5-[[dimethylamino(dimethylazaniumylidene)methyl]amino]-2-methylphenyl]sulfonylazanide is sourced from PubChem (CID 59249045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).