diethyl 5-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

C22H28N2O9S — CID 3934324

IUPACdiethyl 5-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(COC(=O)C(C)NS(=O)(=O)c2ccc(OC)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C22H28N2O9S/c1-6-31-21(26)18-13(3)19(22(27)32-7-2)23-17(18)12-33-20(25)14(4)24-34(28,29)16-10-8-15(30-5)9-11-16/h8-11,14,23-24H,6-7,12H2,1-5H3
InChIKeyOSLJGRKGQUZFMJ-UHFFFAOYSA-N
MW496.54 g/mol
LogP2.10
Rot. Bonds11

About diethyl 5-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

diethyl 5-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 3934324) has the molecular formula C22H28N2O9S and a molecular weight of 496.54 g/mol. Its IUPAC name is diethyl 5-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID3934324
Molecular FormulaC22H28N2O9S
Molecular Weight496.54 g/mol
Exact Mass496.15
IUPAC Namediethyl 5-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(COC(=O)C(C)NS(=O)(=O)c2ccc(OC)cc2)c(C(=O)OCC)c1C
InChIInChI=1S/C22H28N2O9S/c1-6-31-21(26)18-13(3)19(22(27)32-7-2)23-17(18)12-33-20(25)14(4)24-34(28,29)16-10-8-15(30-5)9-11-16/h8-11,14,23-24H,6-7,12H2,1-5H3
InChIKeyOSLJGRKGQUZFMJ-UHFFFAOYSA-N
XLogP2.10
TPSA150.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

diethyl 5-[[(2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoyl]oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 98215372
ethyl 3,5-dimethyl-4-[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]-1H-pyrrole-2-carboxylate
CID 16599879
(2,5-dimethylphenyl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55928256
2-O-ethyl 4-O-[(4-methoxyphenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16577366
diethyl 5-[(4-hydroxybenzoyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 22107913
diethyl 5-[(4-methoxyphenyl)carbamoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 10090791
(3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 8843363
N-(1-hydrazinyl-1-oxopropan-2-yl)-4-methoxybenzenesulfonamide
CID 3351082
diethyl 5-(butanoyloxymethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 2123496
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323817
ethyl 1-[(2R)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylate
CID 124640325
[3-(trifluoromethyl)phenyl]methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55927693

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate (CID 3934324) is diethyl 5-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(COC(=O)C(C)NS(=O)(=O)c2ccc(OC)cc2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is OSLJGRKGQUZFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O9S/c1-6-31-21(26)18-13(3)19(22(27)32-7-2)23-17(18)12-33-20(25)14(4)24-34(28,29)16-10-8-15(30-5)9-11-16/h8-11,14,23-24H,6-7,12H2,1-5H3.
What are the key properties of diethyl 5-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
diethyl 5-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 496.54 g/mol, XLogP of 2.10, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 3934324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).