methyl 1-(2-hydroxyethyl)-5-oxo-4-(3-propan-2-ylsulfonylanilino)-2H-pyrrole-3-carboxylate

C17H22N2O6S — CID 168563127

IUPACmethyl 1-(2-hydroxyethyl)-5-oxo-4-(3-propan-2-ylsulfonylanilino)-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cccc(S(=O)(=O)C(C)C)c2)C(=O)N(CCO)C1
InChIInChI=1S/C17H22N2O6S/c1-11(2)26(23,24)13-6-4-5-12(9-13)18-15-14(17(22)25-3)10-19(7-8-20)16(15)21/h4-6,9,11,18,20H,7-8,10H2,1-3H3
InChIKeyWWGHJEIWDKJEPS-UHFFFAOYSA-N
MW382.44 g/mol
LogP0.54
Rot. Bonds7

About methyl 1-(2-hydroxyethyl)-5-oxo-4-(3-propan-2-ylsulfonylanilino)-2H-pyrrole-3-carboxylate

methyl 1-(2-hydroxyethyl)-5-oxo-4-(3-propan-2-ylsulfonylanilino)-2H-pyrrole-3-carboxylate (PubChem CID 168563127) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-5-oxo-4-(3-propan-2-ylsulfonylanilino)-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-5-oxo-4-(3-propan-2-ylsulfonylanilino)-2H-pyrrole-3-carboxylate
PubChem CID168563127
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Namemethyl 1-(2-hydroxyethyl)-5-oxo-4-(3-propan-2-ylsulfonylanilino)-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2cccc(S(=O)(=O)C(C)C)c2)C(=O)N(CCO)C1
InChIInChI=1S/C17H22N2O6S/c1-11(2)26(23,24)13-6-4-5-12(9-13)18-15-14(17(22)25-3)10-19(7-8-20)16(15)21/h4-6,9,11,18,20H,7-8,10H2,1-3H3
InChIKeyWWGHJEIWDKJEPS-UHFFFAOYSA-N
XLogP0.54
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[3-(4-chlorophenyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565770
methyl 1-(2-hydroxyethyl)-5-oxo-4-(3-prop-2-enoxyanilino)-2H-pyrrole-3-carboxylate
CID 168565201
methyl 4-[3-(ethoxycarbonylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565758
3-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]prop-2-enoic acid
CID 168564921
methyl 1-(2-hydroxyethyl)-4-[3-(3-methoxy-3-oxopropyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561848
methyl 1-(2-hydroxyethyl)-4-[3-(4-methoxycarbonylphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562360
methyl 4-[3-(2,2-difluorocyclopropyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562747
methyl 4-[4-(dimethylsulfamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561272
methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563561
methyl 4-[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561168
methyl 1-(2-hydroxyethyl)-4-[4-methyl-3-(methylsulfamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563589
methyl 1-(2-hydroxyethyl)-4-[4-(2-methylpropanoylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563813

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-5-oxo-4-(3-propan-2-ylsulfonylanilino)-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-5-oxo-4-(3-propan-2-ylsulfonylanilino)-2H-pyrrole-3-carboxylate (CID 168563127) is methyl 1-(2-hydroxyethyl)-5-oxo-4-(3-propan-2-ylsulfonylanilino)-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-5-oxo-4-(3-propan-2-ylsulfonylanilino)-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-5-oxo-4-(3-propan-2-ylsulfonylanilino)-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2cccc(S(=O)(=O)C(C)C)c2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-5-oxo-4-(3-propan-2-ylsulfonylanilino)-2H-pyrrole-3-carboxylate?
The InChIKey is WWGHJEIWDKJEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6S/c1-11(2)26(23,24)13-6-4-5-12(9-13)18-15-14(17(22)25-3)10-19(7-8-20)16(15)21/h4-6,9,11,18,20H,7-8,10H2,1-3H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-5-oxo-4-(3-propan-2-ylsulfonylanilino)-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-5-oxo-4-(3-propan-2-ylsulfonylanilino)-2H-pyrrole-3-carboxylate has a molecular weight of 382.44 g/mol, XLogP of 0.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-5-oxo-4-(3-propan-2-ylsulfonylanilino)-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168563127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).