2-(3,5-dimethoxyanilino)-3-[3-[(3-fluorobenzoyl)amino]-N-sulfinoanilino]quinoxaline

C29H24FN5O5S — CID 175266326

IUPAC2-(3,5-dimethoxyanilino)-3-[3-[(3-fluorobenzoyl)amino]-N-sulfinoanilino]quinoxaline
SMILESCOc1cc(Nc2nc3ccccc3nc2N(c2cccc(NC(=O)c3cccc(F)c3)c2)S(=O)O)cc(OC)c1
InChIInChI=1S/C29H24FN5O5S/c1-39-23-15-21(16-24(17-23)40-2)31-27-28(34-26-12-4-3-11-25(26)33-27)35(41(37)38)22-10-6-9-20(14-22)32-29(36)18-7-5-8-19(30)13-18/h3-17H,1-2H3,(H,31,33)(H,32,36)(H,37,38)
InChIKeyMGRPZTOVZFPESO-UHFFFAOYSA-N
MW573.61 g/mol
LogP6.06
Rot. Bonds9

About 2-(3,5-dimethoxyanilino)-3-[3-[(3-fluorobenzoyl)amino]-N-sulfinoanilino]quinoxaline

2-(3,5-dimethoxyanilino)-3-[3-[(3-fluorobenzoyl)amino]-N-sulfinoanilino]quinoxaline (PubChem CID 175266326) has the molecular formula C29H24FN5O5S and a molecular weight of 573.61 g/mol. Its IUPAC name is 2-(3,5-dimethoxyanilino)-3-[3-[(3-fluorobenzoyl)amino]-N-sulfinoanilino]quinoxaline.

Molecular Properties

Compound Name2-(3,5-dimethoxyanilino)-3-[3-[(3-fluorobenzoyl)amino]-N-sulfinoanilino]quinoxaline
PubChem CID175266326
Molecular FormulaC29H24FN5O5S
Molecular Weight573.61 g/mol
Exact Mass573.15
IUPAC Name2-(3,5-dimethoxyanilino)-3-[3-[(3-fluorobenzoyl)amino]-N-sulfinoanilino]quinoxaline
SMILESCOc1cc(Nc2nc3ccccc3nc2N(c2cccc(NC(=O)c3cccc(F)c3)c2)S(=O)O)cc(OC)c1
InChIInChI=1S/C29H24FN5O5S/c1-39-23-15-21(16-24(17-23)40-2)31-27-28(34-26-12-4-3-11-25(26)33-27)35(41(37)38)22-10-6-9-20(14-22)32-29(36)18-7-5-8-19(30)13-18/h3-17H,1-2H3,(H,31,33)(H,32,36)(H,37,38)
InChIKeyMGRPZTOVZFPESO-UHFFFAOYSA-N
XLogP6.06
TPSA125.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.61
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethoxyanilino)-3-[3-[(5-fluoro-2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline
CID 174624192
2-(3,5-dimethoxyanilino)-3-[3-[[2-(propan-2-ylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline
CID 174609769
2-[3-[(4-cyclopropyl-4-oxobutanoyl)amino]-N-sulfinoanilino]-3-(3,5-dimethoxyanilino)quinoxaline
CID 175375131
2-(3,5-dimethoxyanilino)-3-[3-[(2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline
CID 175266289
2-(3,5-dimethoxyanilino)-3-[3-[[2-(N-propan-2-ylanilino)acetyl]amino]-N-sulfinatoanilino]quinoxaline
CID 174609724
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-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-N-sulfinatoanilino]quinoxaline
CID 175269076
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-methoxybenzamide
CID 57448571
2-N-(3,5-dimethoxyphenyl)-3-N,3-N-dimethylquinoxaline-2,3-diamine
CID 68879668
2-[3-(2-carbamoylpyrrol-1-yl)-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline
CID 174624329
3-fluoro-N-[4-(3-methoxyanilino)phenyl]benzamide
CID 112987423

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyanilino)-3-[3-[(3-fluorobenzoyl)amino]-N-sulfinoanilino]quinoxaline?
The IUPAC name of 2-(3,5-dimethoxyanilino)-3-[3-[(3-fluorobenzoyl)amino]-N-sulfinoanilino]quinoxaline (CID 175266326) is 2-(3,5-dimethoxyanilino)-3-[3-[(3-fluorobenzoyl)amino]-N-sulfinoanilino]quinoxaline.
What is the SMILES notation for 2-(3,5-dimethoxyanilino)-3-[3-[(3-fluorobenzoyl)amino]-N-sulfinoanilino]quinoxaline?
The canonical SMILES for 2-(3,5-dimethoxyanilino)-3-[3-[(3-fluorobenzoyl)amino]-N-sulfinoanilino]quinoxaline is COc1cc(Nc2nc3ccccc3nc2N(c2cccc(NC(=O)c3cccc(F)c3)c2)S(=O)O)cc(OC)c1.
What is the InChIKey of 2-(3,5-dimethoxyanilino)-3-[3-[(3-fluorobenzoyl)amino]-N-sulfinoanilino]quinoxaline?
The InChIKey is MGRPZTOVZFPESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN5O5S/c1-39-23-15-21(16-24(17-23)40-2)31-27-28(34-26-12-4-3-11-25(26)33-27)35(41(37)38)22-10-6-9-20(14-22)32-29(36)18-7-5-8-19(30)13-18/h3-17H,1-2H3,(H,31,33)(H,32,36)(H,37,38).
What are the key properties of 2-(3,5-dimethoxyanilino)-3-[3-[(3-fluorobenzoyl)amino]-N-sulfinoanilino]quinoxaline?
2-(3,5-dimethoxyanilino)-3-[3-[(3-fluorobenzoyl)amino]-N-sulfinoanilino]quinoxaline has a molecular weight of 573.61 g/mol, XLogP of 6.06, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyanilino)-3-[3-[(3-fluorobenzoyl)amino]-N-sulfinoanilino]quinoxaline is sourced from PubChem (CID 175266326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).