2-[3-[(3-chlorobenzoyl)iminoazaniumylideneamino]-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline

C29H22ClN7O5S — CID 175375132

IUPAC2-[3-[(3-chlorobenzoyl)iminoazaniumylideneamino]-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline
SMILESCOc1cc(Nc2nc3ccccc3nc2N(c2cccc(N=[N+]=NC(=O)c3cccc(Cl)c3)c2)S(=O)[O-])cc(OC)c1
InChIInChI=1S/C29H22ClN7O5S/c1-41-23-15-21(16-24(17-23)42-2)31-27-28(33-26-12-4-3-11-25(26)32-27)37(43(39)40)22-10-6-9-20(14-22)34-36-35-29(38)18-7-5-8-19(30)13-18/h3-17H,1-2H3,(H-,31,32,39,40)
InChIKeySKDJPDVHWDSUMR-UHFFFAOYSA-N
MW616.06 g/mol
LogP6.42
Rot. Bonds9

About 2-[3-[(3-chlorobenzoyl)iminoazaniumylideneamino]-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline

2-[3-[(3-chlorobenzoyl)iminoazaniumylideneamino]-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline (PubChem CID 175375132) has the molecular formula C29H22ClN7O5S and a molecular weight of 616.06 g/mol. Its IUPAC name is 2-[3-[(3-chlorobenzoyl)iminoazaniumylideneamino]-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline.

Molecular Properties

Compound Name2-[3-[(3-chlorobenzoyl)iminoazaniumylideneamino]-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline
PubChem CID175375132
Molecular FormulaC29H22ClN7O5S
Molecular Weight616.06 g/mol
Exact Mass615.11
IUPAC Name2-[3-[(3-chlorobenzoyl)iminoazaniumylideneamino]-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline
SMILESCOc1cc(Nc2nc3ccccc3nc2N(c2cccc(N=[N+]=NC(=O)c3cccc(Cl)c3)c2)S(=O)[O-])cc(OC)c1
InChIInChI=1S/C29H22ClN7O5S/c1-41-23-15-21(16-24(17-23)42-2)31-27-28(33-26-12-4-3-11-25(26)32-27)37(43(39)40)22-10-6-9-20(14-22)34-36-35-29(38)18-7-5-8-19(30)13-18/h3-17H,1-2H3,(H-,31,32,39,40)
InChIKeySKDJPDVHWDSUMR-UHFFFAOYSA-N
XLogP6.42
TPSA155.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.06
LogP ≤ 56.42
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-(2-chloro-5-methoxyanilino)-3-[3-(pyridin-3-ylmethyliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline
CID 174691244
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-[[2-(N-propan-2-ylanilino)acetyl]amino]-N-sulfinatoanilino]quinoxaline
CID 174609724
[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-sulfinoamino]benzoyl]imino-(pyridin-4-ylmethylimino)azanium
CID 175280002
2-(3,5-dimethoxyanilino)-3-[3-(3-piperidin-1-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline
CID 174624332
2-(3,5-dimethoxyanilino)-3-[3-(3-pyridin-3-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline
CID 174624252
2-(3,5-dimethoxyanilino)-3-[3-[(3-fluorobenzoyl)amino]-N-sulfinoanilino]quinoxaline
CID 175266326
2-(3,5-dimethoxyanilino)-3-[3-[[2-(propan-2-ylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline
CID 174609769
2-(3,5-dimethoxyanilino)-3-[3-[(2-pyrrolidin-1-ylacetyl)amino]-N-sulfinoanilino]quinoxaline
CID 174609790
2-N-(3,5-dimethoxyphenyl)-3-N,3-N-dimethylquinoxaline-2,3-diamine
CID 68879668

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-chlorobenzoyl)iminoazaniumylideneamino]-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline?
The IUPAC name of 2-[3-[(3-chlorobenzoyl)iminoazaniumylideneamino]-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline (CID 175375132) is 2-[3-[(3-chlorobenzoyl)iminoazaniumylideneamino]-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline.
What is the SMILES notation for 2-[3-[(3-chlorobenzoyl)iminoazaniumylideneamino]-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline?
The canonical SMILES for 2-[3-[(3-chlorobenzoyl)iminoazaniumylideneamino]-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline is COc1cc(Nc2nc3ccccc3nc2N(c2cccc(N=[N+]=NC(=O)c3cccc(Cl)c3)c2)S(=O)[O-])cc(OC)c1.
What is the InChIKey of 2-[3-[(3-chlorobenzoyl)iminoazaniumylideneamino]-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline?
The InChIKey is SKDJPDVHWDSUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN7O5S/c1-41-23-15-21(16-24(17-23)42-2)31-27-28(33-26-12-4-3-11-25(26)32-27)37(43(39)40)22-10-6-9-20(14-22)34-36-35-29(38)18-7-5-8-19(30)13-18/h3-17H,1-2H3,(H-,31,32,39,40).
What are the key properties of 2-[3-[(3-chlorobenzoyl)iminoazaniumylideneamino]-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline?
2-[3-[(3-chlorobenzoyl)iminoazaniumylideneamino]-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline has a molecular weight of 616.06 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-chlorobenzoyl)iminoazaniumylideneamino]-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline is sourced from PubChem (CID 175375132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).