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

C19H26N4O6S — CID 168564894

IUPACmethyl 1-(2-hydroxyethyl)-4-[2-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)C(=O)N(CCO)C1
InChIInChI=1S/C19H26N4O6S/c1-29-19(26)14-13-22(11-12-24)18(25)17(14)20-15-5-3-4-6-16(15)21-7-9-23(10-8-21)30(2,27)28/h3-6,20,24H,7-13H2,1-2H3
InChIKeyJCCNELVDCAPCPC-UHFFFAOYSA-N
MW438.51 g/mol
LogP-0.56
Rot. Bonds7

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

methyl 1-(2-hydroxyethyl)-4-[2-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168564894) has the molecular formula C19H26N4O6S and a molecular weight of 438.51 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-4-[2-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-4-[2-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168564894
Molecular FormulaC19H26N4O6S
Molecular Weight438.51 g/mol
Exact Mass438.16
IUPAC Namemethyl 1-(2-hydroxyethyl)-4-[2-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)C(=O)N(CCO)C1
InChIInChI=1S/C19H26N4O6S/c1-29-19(26)14-13-22(11-12-24)18(25)17(14)20-15-5-3-4-6-16(15)21-7-9-23(10-8-21)30(2,27)28/h3-6,20,24H,7-13H2,1-2H3
InChIKeyJCCNELVDCAPCPC-UHFFFAOYSA-N
XLogP-0.56
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 1-(2-hydroxyethyl)-4-[2-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 4-(2-ethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564311
methyl 1-(2-hydroxyethyl)-4-[2-(2-methoxyethylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561581
methyl 4-[2-(cyclopropylmethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563045
methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-propan-2-yloxyanilino)-2H-pyrrole-3-carboxylate
CID 168561554
methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-prop-1-en-2-ylanilino)-2H-pyrrole-3-carboxylate
CID 168561270
methyl 4-[2-(dimethoxymethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563046
2-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-6-methoxybenzoic acid
CID 168564956
methyl 1-(2-hydroxyethyl)-4-[(5-hydroxynaphthalen-1-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562830
methyl 1-(2-hydroxyethyl)-4-(3-methoxy-2-methylanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563228
methyl 4-[5-(azepan-1-yl)-2-methylsulfonylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561084
methyl 1-(2-hydroxyethyl)-4-[2-[2-hydroxyethyl(phenyl)sulfamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563112
methyl 4-(5-chloro-2-morpholin-4-ylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564893

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-4-[2-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-4-[2-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate (CID 168564894) is methyl 1-(2-hydroxyethyl)-4-[2-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-4-[2-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-4-[2-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-4-[2-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is JCCNELVDCAPCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O6S/c1-29-19(26)14-13-22(11-12-24)18(25)17(14)20-15-5-3-4-6-16(15)21-7-9-23(10-8-21)30(2,27)28/h3-6,20,24H,7-13H2,1-2H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-4-[2-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-4-[2-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 438.51 g/mol, XLogP of -0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-4-[2-(4-methylsulfonylpiperazin-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168564894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).