ethyl 2,5-dimethyl-4-[[2-[(2-methylquinolin-4-yl)amino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-3-carboxylate

C21H24N4O5S — CID 20938405

IUPACethyl 2,5-dimethyl-4-[[2-[(2-methylquinolin-4-yl)amino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC(=O)Nc1cc(C)nc2ccccc12
InChIInChI=1S/C21H24N4O5S/c1-5-30-21(27)19-13(3)24-14(4)20(19)31(28,29)22-11-18(26)25-17-10-12(2)23-16-9-7-6-8-15(16)17/h6-10,22,24H,5,11H2,1-4H3,(H,23,25,26)
InChIKeyXUNJLXSKLNGUQK-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.58
Rot. Bonds7

About ethyl 2,5-dimethyl-4-[[2-[(2-methylquinolin-4-yl)amino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-3-carboxylate

ethyl 2,5-dimethyl-4-[[2-[(2-methylquinolin-4-yl)amino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 20938405) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[[2-[(2-methylquinolin-4-yl)amino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[[2-[(2-methylquinolin-4-yl)amino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-3-carboxylate
PubChem CID20938405
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Nameethyl 2,5-dimethyl-4-[[2-[(2-methylquinolin-4-yl)amino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC(=O)Nc1cc(C)nc2ccccc12
InChIInChI=1S/C21H24N4O5S/c1-5-30-21(27)19-13(3)24-14(4)20(19)31(28,29)22-11-18(26)25-17-10-12(2)23-16-9-7-6-8-15(16)17/h6-10,22,24H,5,11H2,1-4H3,(H,23,25,26)
InChIKeyXUNJLXSKLNGUQK-UHFFFAOYSA-N
XLogP2.58
TPSA130.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 2,5-dimethyl-4-[[2-[(2-methylquinolin-4-yl)amino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[[2-(2,5-dimethylanilino)-2-oxoethyl]sulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938434
ethyl 4-[[2-[4-(1H-benzimidazol-2-yl)anilino]-2-oxoethyl]sulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938396
ethyl 4-[[2-(3-ethylanilino)-2-oxoethyl]sulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938446
ethyl 2,5-dimethyl-4-[[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-3-carboxylate
CID 20938456
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2089509
ethyl 4-[[2-(N,4-dimethylanilino)-2-oxoethyl]sulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938458
3-(ethylamino)-N-(2-methylquinolin-4-yl)propanamide
CID 62833896
ethyl 4-[(2-chlorophenyl)sulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20923398
ethyl 2,5-dimethyl-4-(pyridin-3-ylmethylsulfamoyl)-1H-pyrrole-3-carboxylate
CID 20923289
ethyl 2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]acetyl]amino]benzoate
CID 113001785
ethyl 4-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfamoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938423
N-(2-methylquinolin-4-yl)-5-(propan-2-ylsulfonylamino)pentanamide
CID 20629143

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[[2-[(2-methylquinolin-4-yl)amino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[[2-[(2-methylquinolin-4-yl)amino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-3-carboxylate (CID 20938405) is ethyl 2,5-dimethyl-4-[[2-[(2-methylquinolin-4-yl)amino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[[2-[(2-methylquinolin-4-yl)amino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[[2-[(2-methylquinolin-4-yl)amino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC(=O)Nc1cc(C)nc2ccccc12.
What is the InChIKey of ethyl 2,5-dimethyl-4-[[2-[(2-methylquinolin-4-yl)amino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is XUNJLXSKLNGUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-5-30-21(27)19-13(3)24-14(4)20(19)31(28,29)22-11-18(26)25-17-10-12(2)23-16-9-7-6-8-15(16)17/h6-10,22,24H,5,11H2,1-4H3,(H,23,25,26).
What are the key properties of ethyl 2,5-dimethyl-4-[[2-[(2-methylquinolin-4-yl)amino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-4-[[2-[(2-methylquinolin-4-yl)amino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 444.51 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[[2-[(2-methylquinolin-4-yl)amino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 20938405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).