2-(2-chloro-5-methoxyanilino)-3-[3-(pyridin-3-ylmethyliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline

C28H21ClN8O4S — CID 174691244

IUPAC2-(2-chloro-5-methoxyanilino)-3-[3-(pyridin-3-ylmethyliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline
SMILESCOc1ccc(Cl)c(Nc2nc3ccccc3nc2N(c2cccc(C(=O)N=[N+]=NCc3cccnc3)c2)S(=O)[O-])c1
InChIInChI=1S/C28H21ClN8O4S/c1-41-21-11-12-22(29)25(15-21)33-26-27(34-24-10-3-2-9-23(24)32-26)37(42(39)40)20-8-4-7-19(14-20)28(38)35-36-31-17-18-6-5-13-30-16-18/h2-16H,17H2,1H3,(H-,32,33,39,40)
InChIKeyDZMOWELZTQJEJE-UHFFFAOYSA-N
MW601.05 g/mol
LogP5.67
Rot. Bonds9

About 2-(2-chloro-5-methoxyanilino)-3-[3-(pyridin-3-ylmethyliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline

2-(2-chloro-5-methoxyanilino)-3-[3-(pyridin-3-ylmethyliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline (PubChem CID 174691244) has the molecular formula C28H21ClN8O4S and a molecular weight of 601.05 g/mol. Its IUPAC name is 2-(2-chloro-5-methoxyanilino)-3-[3-(pyridin-3-ylmethyliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline.

Molecular Properties

Compound Name2-(2-chloro-5-methoxyanilino)-3-[3-(pyridin-3-ylmethyliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline
PubChem CID174691244
Molecular FormulaC28H21ClN8O4S
Molecular Weight601.05 g/mol
Exact Mass600.11
IUPAC Name2-(2-chloro-5-methoxyanilino)-3-[3-(pyridin-3-ylmethyliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline
SMILESCOc1ccc(Cl)c(Nc2nc3ccccc3nc2N(c2cccc(C(=O)N=[N+]=NCc3cccnc3)c2)S(=O)[O-])c1
InChIInChI=1S/C28H21ClN8O4S/c1-41-21-11-12-22(29)25(15-21)33-26-27(34-24-10-3-2-9-23(24)32-26)37(42(39)40)20-8-4-7-19(14-20)28(38)35-36-31-17-18-6-5-13-30-16-18/h2-16H,17H2,1H3,(H-,32,33,39,40)
InChIKeyDZMOWELZTQJEJE-UHFFFAOYSA-N
XLogP5.67
TPSA159.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.05
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-5-methoxyanilino)-3-[3-(pyrrol-1-yliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline
CID 175279995
2-[3-[(3-chlorobenzoyl)iminoazaniumylideneamino]-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline
CID 175375132
2-(3,5-dimethoxyanilino)-3-[3-(3-pyridin-3-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline
CID 174624252
2-[3-[carbamoyl(cyclopentyl)amino]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline
CID 174679089
2-[3-[(2R)-2-carbamoylpyrrolidin-1-yl]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline
CID 175277644
2-(3,5-dimethoxyanilino)-3-[3-[(2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline
CID 175266289
2-[3-(2-carbamoylpyrrol-1-yl)-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline
CID 174624329
2-(3,5-dimethoxyanilino)-3-[3-[(5-fluoro-2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline
CID 174624192
N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-(dimethylaminocarbamoyl)benzenesulfonamide
CID 57448635
2-(3,5-dimethoxyanilino)-3-[3-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-N-sulfinatoanilino]quinoxaline
CID 175269076
3-methoxy-N-[N-(4-methoxyphenyl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]benzamide
CID 50817379
N-[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-3-[3-methyl-3-(methylamino)-2-oxobutyl]benzenesulfonamide
CID 58274387

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methoxyanilino)-3-[3-(pyridin-3-ylmethyliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline?
The IUPAC name of 2-(2-chloro-5-methoxyanilino)-3-[3-(pyridin-3-ylmethyliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline (CID 174691244) is 2-(2-chloro-5-methoxyanilino)-3-[3-(pyridin-3-ylmethyliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline.
What is the SMILES notation for 2-(2-chloro-5-methoxyanilino)-3-[3-(pyridin-3-ylmethyliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline?
The canonical SMILES for 2-(2-chloro-5-methoxyanilino)-3-[3-(pyridin-3-ylmethyliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline is COc1ccc(Cl)c(Nc2nc3ccccc3nc2N(c2cccc(C(=O)N=[N+]=NCc3cccnc3)c2)S(=O)[O-])c1.
What is the InChIKey of 2-(2-chloro-5-methoxyanilino)-3-[3-(pyridin-3-ylmethyliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline?
The InChIKey is DZMOWELZTQJEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN8O4S/c1-41-21-11-12-22(29)25(15-21)33-26-27(34-24-10-3-2-9-23(24)32-26)37(42(39)40)20-8-4-7-19(14-20)28(38)35-36-31-17-18-6-5-13-30-16-18/h2-16H,17H2,1H3,(H-,32,33,39,40).
What are the key properties of 2-(2-chloro-5-methoxyanilino)-3-[3-(pyridin-3-ylmethyliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline?
2-(2-chloro-5-methoxyanilino)-3-[3-(pyridin-3-ylmethyliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline has a molecular weight of 601.05 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methoxyanilino)-3-[3-(pyridin-3-ylmethyliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline is sourced from PubChem (CID 174691244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).