2-(3,5-dimethoxyanilino)-3-[3-[[2-(propan-2-ylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline

C27H30N6O5S — CID 174609769

IUPAC2-(3,5-dimethoxyanilino)-3-[3-[[2-(propan-2-ylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline
SMILESCOc1cc(Nc2nc3ccccc3nc2N(c2cccc(NC(=O)CNC(C)C)c2)S(=O)O)cc(OC)c1
InChIInChI=1S/C27H30N6O5S/c1-17(2)28-16-25(34)29-18-8-7-9-20(12-18)33(39(35)36)27-26(31-23-10-5-6-11-24(23)32-27)30-19-13-21(37-3)15-22(14-19)38-4/h5-15,17,28H,16H2,1-4H3,(H,29,34)(H,30,31)(H,35,36)
InChIKeyWXNARGPCYYJTFM-UHFFFAOYSA-N
MW550.64 g/mol
LogP4.60
Rot. Bonds11

About 2-(3,5-dimethoxyanilino)-3-[3-[[2-(propan-2-ylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline

2-(3,5-dimethoxyanilino)-3-[3-[[2-(propan-2-ylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline (PubChem CID 174609769) has the molecular formula C27H30N6O5S and a molecular weight of 550.64 g/mol. Its IUPAC name is 2-(3,5-dimethoxyanilino)-3-[3-[[2-(propan-2-ylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline.

Molecular Properties

Compound Name2-(3,5-dimethoxyanilino)-3-[3-[[2-(propan-2-ylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline
PubChem CID174609769
Molecular FormulaC27H30N6O5S
Molecular Weight550.64 g/mol
Exact Mass550.20
IUPAC Name2-(3,5-dimethoxyanilino)-3-[3-[[2-(propan-2-ylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline
SMILESCOc1cc(Nc2nc3ccccc3nc2N(c2cccc(NC(=O)CNC(C)C)c2)S(=O)O)cc(OC)c1
InChIInChI=1S/C27H30N6O5S/c1-17(2)28-16-25(34)29-18-8-7-9-20(12-18)33(39(35)36)27-26(31-23-10-5-6-11-24(23)32-27)30-19-13-21(37-3)15-22(14-19)38-4/h5-15,17,28H,16H2,1-4H3,(H,29,34)(H,30,31)(H,35,36)
InChIKeyWXNARGPCYYJTFM-UHFFFAOYSA-N
XLogP4.60
TPSA137.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.64
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(3,5-dimethoxyanilino)-3-[3-[[2-(propan-2-ylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline with MolForge

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Related Compounds

2-(3,5-dimethoxyanilino)-3-[3-[(2-pyrrolidin-1-ylacetyl)amino]-N-sulfinoanilino]quinoxaline
CID 174609790
2-(3,5-dimethoxyanilino)-3-[3-[[2-(pyridin-2-ylmethylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline
CID 174624344
2-[3-[(4-cyclopropyl-4-oxobutanoyl)amino]-N-sulfinoanilino]-3-(3,5-dimethoxyanilino)quinoxaline
CID 175375131
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-fluorobenzoyl)amino]-N-sulfinoanilino]quinoxaline
CID 175266326
2-(3,5-dimethoxyanilino)-3-[3-(3-piperidin-1-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline
CID 174624332
2-(3,5-dimethoxyanilino)-3-[3-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-N-sulfinatoanilino]quinoxaline
CID 175269076
2-(3,5-dimethoxyanilino)-3-[3-[(2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline
CID 175266289
2-(3,5-dimethoxyanilino)-3-[3-(3-pyridin-3-ylpropanoylamino)-N-sulfinatoanilino]quinoxaline
CID 174624252
2-(3,5-dimethoxyanilino)-3-[3-[(5-fluoro-2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline
CID 174624192
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(2-methylpropylamino)acetamide
CID 59272561
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-(3,5-dimethoxyanilino)-3-[3-[[2-(propan-2-ylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline?
The IUPAC name of 2-(3,5-dimethoxyanilino)-3-[3-[[2-(propan-2-ylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline (CID 174609769) is 2-(3,5-dimethoxyanilino)-3-[3-[[2-(propan-2-ylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline.
What is the SMILES notation for 2-(3,5-dimethoxyanilino)-3-[3-[[2-(propan-2-ylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline?
The canonical SMILES for 2-(3,5-dimethoxyanilino)-3-[3-[[2-(propan-2-ylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline is COc1cc(Nc2nc3ccccc3nc2N(c2cccc(NC(=O)CNC(C)C)c2)S(=O)O)cc(OC)c1.
What is the InChIKey of 2-(3,5-dimethoxyanilino)-3-[3-[[2-(propan-2-ylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline?
The InChIKey is WXNARGPCYYJTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O5S/c1-17(2)28-16-25(34)29-18-8-7-9-20(12-18)33(39(35)36)27-26(31-23-10-5-6-11-24(23)32-27)30-19-13-21(37-3)15-22(14-19)38-4/h5-15,17,28H,16H2,1-4H3,(H,29,34)(H,30,31)(H,35,36).
What are the key properties of 2-(3,5-dimethoxyanilino)-3-[3-[[2-(propan-2-ylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline?
2-(3,5-dimethoxyanilino)-3-[3-[[2-(propan-2-ylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline has a molecular weight of 550.64 g/mol, XLogP of 4.60, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyanilino)-3-[3-[[2-(propan-2-ylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline is sourced from PubChem (CID 174609769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).