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

C21H23N3O7S — CID 168565255

IUPACmethyl 1-(2-hydroxyethyl)-4-[4-[(4-methoxyphenyl)sulfamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C21H23N3O7S/c1-30-16-7-3-15(4-8-16)23-32(28,29)17-9-5-14(6-10-17)22-19-18(21(27)31-2)13-24(11-12-25)20(19)26/h3-10,22-23,25H,11-13H2,1-2H3
InChIKeyJAAAILGWHXAFKP-UHFFFAOYSA-N
MW461.50 g/mol
LogP1.17
Rot. Bonds9

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

methyl 1-(2-hydroxyethyl)-4-[4-[(4-methoxyphenyl)sulfamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168565255) has the molecular formula C21H23N3O7S and a molecular weight of 461.50 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-4-[4-[(4-methoxyphenyl)sulfamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-4-[4-[(4-methoxyphenyl)sulfamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168565255
Molecular FormulaC21H23N3O7S
Molecular Weight461.50 g/mol
Exact Mass461.13
IUPAC Namemethyl 1-(2-hydroxyethyl)-4-[4-[(4-methoxyphenyl)sulfamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C21H23N3O7S/c1-30-16-7-3-15(4-8-16)23-32(28,29)17-9-5-14(6-10-17)22-19-18(21(27)31-2)13-24(11-12-25)20(19)26/h3-10,22-23,25H,11-13H2,1-2H3
InChIKeyJAAAILGWHXAFKP-UHFFFAOYSA-N
XLogP1.17
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-[4-[(2,4-dimethoxyphenyl)sulfamoyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565059
methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(propylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate
CID 168565715
methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(1,3-thiazol-2-ylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate
CID 168561566
methyl 1-(2-hydroxyethyl)-4-[4-(3-methoxyphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561350
methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(pyridin-2-ylmethylsulfamoyl)anilino]-2H-pyrrole-3-carboxylate
CID 168564405
methyl 4-[4-(furan-2-ylmethylsulfamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563176
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-prop-2-enoxyanilino)-2H-pyrrole-3-carboxylate
CID 168563884
methyl 4-(4-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561740
[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfonyl-pyrimidin-2-ylazanide
CID 168565056
methyl 1-(2-hydroxyethyl)-4-[3-[(4-methoxyphenyl)carbamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561339
methyl 4-(4-decoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561654
methyl 4-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564426

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-4-[4-[(4-methoxyphenyl)sulfamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-4-[4-[(4-methoxyphenyl)sulfamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate (CID 168565255) is methyl 1-(2-hydroxyethyl)-4-[4-[(4-methoxyphenyl)sulfamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-4-[4-[(4-methoxyphenyl)sulfamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-4-[4-[(4-methoxyphenyl)sulfamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-4-[4-[(4-methoxyphenyl)sulfamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is JAAAILGWHXAFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O7S/c1-30-16-7-3-15(4-8-16)23-32(28,29)17-9-5-14(6-10-17)22-19-18(21(27)31-2)13-24(11-12-25)20(19)26/h3-10,22-23,25H,11-13H2,1-2H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-4-[4-[(4-methoxyphenyl)sulfamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-4-[4-[(4-methoxyphenyl)sulfamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 461.50 g/mol, XLogP of 1.17, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-4-[4-[(4-methoxyphenyl)sulfamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168565255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).