ethyl 2,5-dimethyl-4-[methyl-[2-[(6-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-3-carboxylate

C18H24N4O5S — CID 20938344

IUPACethyl 2,5-dimethyl-4-[methyl-[2-[(6-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)Nc1cccc(C)n1
InChIInChI=1S/C18H24N4O5S/c1-6-27-18(24)16-12(3)20-13(4)17(16)28(25,26)22(5)10-15(23)21-14-9-7-8-11(2)19-14/h7-9,20H,6,10H2,1-5H3,(H,19,21,23)
InChIKeyWRSJLPHPWXRUQB-UHFFFAOYSA-N
MW408.48 g/mol
LogP1.77
Rot. Bonds7

About ethyl 2,5-dimethyl-4-[methyl-[2-[(6-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-3-carboxylate

ethyl 2,5-dimethyl-4-[methyl-[2-[(6-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 20938344) has the molecular formula C18H24N4O5S and a molecular weight of 408.48 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[methyl-[2-[(6-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[methyl-[2-[(6-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-3-carboxylate
PubChem CID20938344
Molecular FormulaC18H24N4O5S
Molecular Weight408.48 g/mol
Exact Mass408.15
IUPAC Nameethyl 2,5-dimethyl-4-[methyl-[2-[(6-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)Nc1cccc(C)n1
InChIInChI=1S/C18H24N4O5S/c1-6-27-18(24)16-12(3)20-13(4)17(16)28(25,26)22(5)10-15(23)21-14-9-7-8-11(2)19-14/h7-9,20H,6,10H2,1-5H3,(H,19,21,23)
InChIKeyWRSJLPHPWXRUQB-UHFFFAOYSA-N
XLogP1.77
TPSA121.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[methyl-[2-[(6-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[methyl-[2-[(6-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-3-carboxylate (CID 20938344) is ethyl 2,5-dimethyl-4-[methyl-[2-[(6-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[methyl-[2-[(6-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[methyl-[2-[(6-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)Nc1cccc(C)n1.
What is the InChIKey of ethyl 2,5-dimethyl-4-[methyl-[2-[(6-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is WRSJLPHPWXRUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5S/c1-6-27-18(24)16-12(3)20-13(4)17(16)28(25,26)22(5)10-15(23)21-14-9-7-8-11(2)19-14/h7-9,20H,6,10H2,1-5H3,(H,19,21,23).
What are the key properties of ethyl 2,5-dimethyl-4-[methyl-[2-[(6-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-4-[methyl-[2-[(6-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 408.48 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[methyl-[2-[(6-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 20938344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).