2-(2-chloro-5-methoxyanilino)-3-[3-(pyrrol-1-yliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline

C26H19ClN8O4S — CID 175279995

IUPAC2-(2-chloro-5-methoxyanilino)-3-[3-(pyrrol-1-yliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline
SMILESCOc1ccc(Cl)c(Nc2nc3ccccc3nc2N(c2cccc(C(=O)N=[N+]=Nn3cccc3)c2)S(=O)[O-])c1
InChIInChI=1S/C26H19ClN8O4S/c1-39-19-11-12-20(27)23(16-19)29-24-25(30-22-10-3-2-9-21(22)28-24)35(40(37)38)18-8-6-7-17(15-18)26(36)31-32-33-34-13-4-5-14-34/h2-16H,1H3,(H-,28,29,37,38)
InChIKeyMMFNJIZHHGQVPZ-UHFFFAOYSA-N
MW575.01 g/mol
LogP5.34
Rot. Bonds8

About 2-(2-chloro-5-methoxyanilino)-3-[3-(pyrrol-1-yliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline

2-(2-chloro-5-methoxyanilino)-3-[3-(pyrrol-1-yliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline (PubChem CID 175279995) has the molecular formula C26H19ClN8O4S and a molecular weight of 575.01 g/mol. Its IUPAC name is 2-(2-chloro-5-methoxyanilino)-3-[3-(pyrrol-1-yliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline.

Molecular Properties

Compound Name2-(2-chloro-5-methoxyanilino)-3-[3-(pyrrol-1-yliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline
PubChem CID175279995
Molecular FormulaC26H19ClN8O4S
Molecular Weight575.01 g/mol
Exact Mass574.09
IUPAC Name2-(2-chloro-5-methoxyanilino)-3-[3-(pyrrol-1-yliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline
SMILESCOc1ccc(Cl)c(Nc2nc3ccccc3nc2N(c2cccc(C(=O)N=[N+]=Nn3cccc3)c2)S(=O)[O-])c1
InChIInChI=1S/C26H19ClN8O4S/c1-39-19-11-12-20(27)23(16-19)29-24-25(30-22-10-3-2-9-21(22)28-24)35(40(37)38)18-8-6-7-17(15-18)26(36)31-32-33-34-13-4-5-14-34/h2-16H,1H3,(H-,28,29,37,38)
InChIKeyMMFNJIZHHGQVPZ-UHFFFAOYSA-N
XLogP5.34
TPSA151.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.01
LogP ≤ 55.34
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-(pyridin-3-ylmethyliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline
CID 174691244
[3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]-sulfinoamino]benzoyl]imino-(pyridin-4-ylmethylimino)azanium
CID 175280002
2-[3-[(3-chlorobenzoyl)iminoazaniumylideneamino]-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline
CID 175375132
2-[3-[(2R)-2-carbamoylpyrrolidin-1-yl]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline
CID 175277644
2-[3-[carbamoyl(cyclopentyl)amino]-N-sulfinoanilino]-3-(2-chloro-5-methoxyanilino)quinoxaline
CID 174679089
2-[3-(2-carbamoylpyrrol-1-yl)-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline
CID 174624329
2-(2-chloro-5-methoxyanilino)-3-[3-[2-(dimethylamino)ethylcarbamoyl]-4-fluoro-N-sulfinoanilino]quinoxaline
CID 174691319
2-(3,5-dimethoxyanilino)-3-[3-[(2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline
CID 175266289
2-(3,5-dimethoxyanilino)-3-[3-(3-piperidin-1-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline
CID 174624332
2-(3,5-dimethoxyanilino)-3-[3-[[2-(N-propan-2-ylanilino)acetyl]amino]-N-sulfinatoanilino]quinoxaline
CID 174609724
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methoxyanilino)-3-[3-(pyrrol-1-yliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline?
The IUPAC name of 2-(2-chloro-5-methoxyanilino)-3-[3-(pyrrol-1-yliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline (CID 175279995) is 2-(2-chloro-5-methoxyanilino)-3-[3-(pyrrol-1-yliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline.
What is the SMILES notation for 2-(2-chloro-5-methoxyanilino)-3-[3-(pyrrol-1-yliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline?
The canonical SMILES for 2-(2-chloro-5-methoxyanilino)-3-[3-(pyrrol-1-yliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline is COc1ccc(Cl)c(Nc2nc3ccccc3nc2N(c2cccc(C(=O)N=[N+]=Nn3cccc3)c2)S(=O)[O-])c1.
What is the InChIKey of 2-(2-chloro-5-methoxyanilino)-3-[3-(pyrrol-1-yliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline?
The InChIKey is MMFNJIZHHGQVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN8O4S/c1-39-19-11-12-20(27)23(16-19)29-24-25(30-22-10-3-2-9-21(22)28-24)35(40(37)38)18-8-6-7-17(15-18)26(36)31-32-33-34-13-4-5-14-34/h2-16H,1H3,(H-,28,29,37,38).
What are the key properties of 2-(2-chloro-5-methoxyanilino)-3-[3-(pyrrol-1-yliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline?
2-(2-chloro-5-methoxyanilino)-3-[3-(pyrrol-1-yliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline has a molecular weight of 575.01 g/mol, XLogP of 5.34, 8 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-(pyrrol-1-yliminoazaniumylidenecarbamoyl)-N-sulfinatoanilino]quinoxaline is sourced from PubChem (CID 175279995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).