2-(3,5-dimethoxyanilino)-3-[3-[[2-(N-propan-2-ylanilino)acetyl]amino]-N-sulfinatoanilino]quinoxaline

C33H33N6O5S- — CID 174609724

IUPAC2-(3,5-dimethoxyanilino)-3-[3-[[2-(N-propan-2-ylanilino)acetyl]amino]-N-sulfinatoanilino]quinoxaline
SMILESCOc1cc(Nc2nc3ccccc3nc2N(c2cccc(NC(=O)CN(c3ccccc3)C(C)C)c2)S(=O)[O-])cc(OC)c1
InChIInChI=1S/C33H34N6O5S/c1-22(2)38(25-12-6-5-7-13-25)21-31(40)34-23-11-10-14-26(17-23)39(45(41)42)33-32(36-29-15-8-9-16-30(29)37-33)35-24-18-27(43-3)20-28(19-24)44-4/h5-20,22H,21H2,1-4H3,(H,34,40)(H,35,36)(H,41,42)/p-1
InChIKeyPCEWSABOOVCLLH-UHFFFAOYSA-M
MW625.73 g/mol
LogP6.18
Rot. Bonds12

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

2-(3,5-dimethoxyanilino)-3-[3-[[2-(N-propan-2-ylanilino)acetyl]amino]-N-sulfinatoanilino]quinoxaline (PubChem CID 174609724) has the molecular formula C33H33N6O5S- and a molecular weight of 625.73 g/mol. Its IUPAC name is 2-(3,5-dimethoxyanilino)-3-[3-[[2-(N-propan-2-ylanilino)acetyl]amino]-N-sulfinatoanilino]quinoxaline.

Molecular Properties

Compound Name2-(3,5-dimethoxyanilino)-3-[3-[[2-(N-propan-2-ylanilino)acetyl]amino]-N-sulfinatoanilino]quinoxaline
PubChem CID174609724
Molecular FormulaC33H33N6O5S-
Molecular Weight625.73 g/mol
Exact Mass625.22
IUPAC Name2-(3,5-dimethoxyanilino)-3-[3-[[2-(N-propan-2-ylanilino)acetyl]amino]-N-sulfinatoanilino]quinoxaline
SMILESCOc1cc(Nc2nc3ccccc3nc2N(c2cccc(NC(=O)CN(c3ccccc3)C(C)C)c2)S(=O)[O-])cc(OC)c1
InChIInChI=1S/C33H34N6O5S/c1-22(2)38(25-12-6-5-7-13-25)21-31(40)34-23-11-10-14-26(17-23)39(45(41)42)33-32(36-29-15-8-9-16-30(29)37-33)35-24-18-27(43-3)20-28(19-24)44-4/h5-20,22H,21H2,1-4H3,(H,34,40)(H,35,36)(H,41,42)/p-1
InChIKeyPCEWSABOOVCLLH-UHFFFAOYSA-M
XLogP6.18
TPSA131.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.73
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

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-(propan-2-ylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline
CID 174609769
2-(3,5-dimethoxyanilino)-3-[3-[(2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline
CID 175266289
2-(3,5-dimethoxyanilino)-3-[3-[[2-(2-methylpyrrolidin-1-yl)acetyl]amino]-N-sulfinatoanilino]quinoxaline
CID 175269076
2-(3,5-dimethoxyanilino)-3-[3-[(5-fluoro-2-methylbenzoyl)amino]-N-sulfinatoanilino]quinoxaline
CID 174624192
2-(3,5-dimethoxyanilino)-3-[3-[(2-pyrrolidin-1-ylacetyl)amino]-N-sulfinoanilino]quinoxaline
CID 174609790
2-[3-[(4-cyclopropyl-4-oxobutanoyl)amino]-N-sulfinoanilino]-3-(3,5-dimethoxyanilino)quinoxaline
CID 175375131
2-(3,5-dimethoxyanilino)-3-[3-[[2-(pyridin-2-ylmethylamino)acetyl]amino]-N-sulfinoanilino]quinoxaline
CID 174624344
2-[3-(2-carbamoylpyrrol-1-yl)-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline
CID 174624329
2-(3,5-dimethoxyanilino)-3-[3-[(3-fluorobenzoyl)amino]-N-sulfinoanilino]quinoxaline
CID 175266326
2-[3-[(3-chlorobenzoyl)iminoazaniumylideneamino]-N-sulfinatoanilino]-3-(3,5-dimethoxyanilino)quinoxaline
CID 175375132

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyanilino)-3-[3-[[2-(N-propan-2-ylanilino)acetyl]amino]-N-sulfinatoanilino]quinoxaline?
The IUPAC name of 2-(3,5-dimethoxyanilino)-3-[3-[[2-(N-propan-2-ylanilino)acetyl]amino]-N-sulfinatoanilino]quinoxaline (CID 174609724) is 2-(3,5-dimethoxyanilino)-3-[3-[[2-(N-propan-2-ylanilino)acetyl]amino]-N-sulfinatoanilino]quinoxaline.
What is the SMILES notation for 2-(3,5-dimethoxyanilino)-3-[3-[[2-(N-propan-2-ylanilino)acetyl]amino]-N-sulfinatoanilino]quinoxaline?
The canonical SMILES for 2-(3,5-dimethoxyanilino)-3-[3-[[2-(N-propan-2-ylanilino)acetyl]amino]-N-sulfinatoanilino]quinoxaline is COc1cc(Nc2nc3ccccc3nc2N(c2cccc(NC(=O)CN(c3ccccc3)C(C)C)c2)S(=O)[O-])cc(OC)c1.
What is the InChIKey of 2-(3,5-dimethoxyanilino)-3-[3-[[2-(N-propan-2-ylanilino)acetyl]amino]-N-sulfinatoanilino]quinoxaline?
The InChIKey is PCEWSABOOVCLLH-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H34N6O5S/c1-22(2)38(25-12-6-5-7-13-25)21-31(40)34-23-11-10-14-26(17-23)39(45(41)42)33-32(36-29-15-8-9-16-30(29)37-33)35-24-18-27(43-3)20-28(19-24)44-4/h5-20,22H,21H2,1-4H3,(H,34,40)(H,35,36)(H,41,42)/p-1.
What are the key properties of 2-(3,5-dimethoxyanilino)-3-[3-[[2-(N-propan-2-ylanilino)acetyl]amino]-N-sulfinatoanilino]quinoxaline?
2-(3,5-dimethoxyanilino)-3-[3-[[2-(N-propan-2-ylanilino)acetyl]amino]-N-sulfinatoanilino]quinoxaline has a molecular weight of 625.73 g/mol, XLogP of 6.18, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyanilino)-3-[3-[[2-(N-propan-2-ylanilino)acetyl]amino]-N-sulfinatoanilino]quinoxaline is sourced from PubChem (CID 174609724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).