methyl 4-[4-(furan-2-ylmethylsulfamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C19H21N3O7S — CID 168563176

IUPACmethyl 4-[4-(furan-2-ylmethylsulfamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C19H21N3O7S/c1-28-19(25)16-12-22(8-9-23)18(24)17(16)21-13-4-6-15(7-5-13)30(26,27)20-11-14-3-2-10-29-14/h2-7,10,20-21,23H,8-9,11-12H2,1H3
InChIKeyIMWVYGATMZASTN-UHFFFAOYSA-N
MW435.46 g/mol
LogP0.43
Rot. Bonds9

About methyl 4-[4-(furan-2-ylmethylsulfamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[4-(furan-2-ylmethylsulfamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168563176) has the molecular formula C19H21N3O7S and a molecular weight of 435.46 g/mol. Its IUPAC name is methyl 4-[4-(furan-2-ylmethylsulfamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(furan-2-ylmethylsulfamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168563176
Molecular FormulaC19H21N3O7S
Molecular Weight435.46 g/mol
Exact Mass435.11
IUPAC Namemethyl 4-[4-(furan-2-ylmethylsulfamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C19H21N3O7S/c1-28-19(25)16-12-22(8-9-23)18(24)17(16)21-13-4-6-15(7-5-13)30(26,27)20-11-14-3-2-10-29-14/h2-7,10,20-21,23H,8-9,11-12H2,1H3
InChIKeyIMWVYGATMZASTN-UHFFFAOYSA-N
XLogP0.43
TPSA138.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(furan-2-ylmethylsulfamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[4-(furan-2-ylmethylsulfamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168563176) is methyl 4-[4-(furan-2-ylmethylsulfamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[4-(furan-2-ylmethylsulfamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[4-(furan-2-ylmethylsulfamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[4-(furan-2-ylmethylsulfamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is IMWVYGATMZASTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O7S/c1-28-19(25)16-12-22(8-9-23)18(24)17(16)21-13-4-6-15(7-5-13)30(26,27)20-11-14-3-2-10-29-14/h2-7,10,20-21,23H,8-9,11-12H2,1H3.
What are the key properties of methyl 4-[4-(furan-2-ylmethylsulfamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[4-(furan-2-ylmethylsulfamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 435.46 g/mol, XLogP of 0.43, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(furan-2-ylmethylsulfamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168563176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).