diethyl 1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2-dicarboxylate

C17H21NO6S — CID 141434089

IUPACdiethyl 1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H21NO6S/c1-4-23-15(19)17(16(20)24-5-2)11-6-12-18(17)25(21,22)14-9-7-13(3)8-10-14/h6-10,12H,4-5,11H2,1-3H3
InChIKeyBDSUFBNRAKTWEM-UHFFFAOYSA-N
MW367.42 g/mol
LogP1.77
Rot. Bonds6

About diethyl 1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2-dicarboxylate

diethyl 1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2-dicarboxylate (PubChem CID 141434089) has the molecular formula C17H21NO6S and a molecular weight of 367.42 g/mol. Its IUPAC name is diethyl 1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2-dicarboxylate
PubChem CID141434089
Molecular FormulaC17H21NO6S
Molecular Weight367.42 g/mol
Exact Mass367.11
IUPAC Namediethyl 1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H21NO6S/c1-4-23-15(19)17(16(20)24-5-2)11-6-12-18(17)25(21,22)14-9-7-13(3)8-10-14/h6-10,12H,4-5,11H2,1-3H3
InChIKeyBDSUFBNRAKTWEM-UHFFFAOYSA-N
XLogP1.77
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Sarcosine, N-(p-tolylsulfonyl)-, ethyl ester
CID 95252
methyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate
CID 24180273
ethyl 2-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-propan-2-yl-1,3-oxazolidin-2-yl]acetate
CID 53384061
ethyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53382883
methyl 2-[(2S,4S)-4-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53382882
N-Tolylsulfonylaziridine-2,2-dicarboxylic acid diethyl ester
CID 582727
Methyl 5-ethyl-4-iodo-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole-2-carboxylate
CID 10895379
ethyl 1-(4-methylphenyl)sulfonyl-4-[(Z)-pent-1-enyl]-3,6-dihydro-2H-pyridine-2-carboxylate
CID 11749250
diethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-4-(2-phenylethynyl)-3H-pyrrole-2,2-dicarboxylate
CID 132529423
diethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-phenylethynyl)-3H-pyrrole-2,2-dicarboxylate
CID 141434078
triethyl 3-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate
CID 141434091
N-Tosyl-dl-baikiain methyl ester
CID 587715

Frequently Asked Questions

What is the IUPAC name of diethyl 1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2-dicarboxylate?
The IUPAC name of diethyl 1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2-dicarboxylate (CID 141434089) is diethyl 1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2-dicarboxylate.
What is the SMILES notation for diethyl 1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2-dicarboxylate?
The canonical SMILES for diethyl 1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC=CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of diethyl 1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2-dicarboxylate?
The InChIKey is BDSUFBNRAKTWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6S/c1-4-23-15(19)17(16(20)24-5-2)11-6-12-18(17)25(21,22)14-9-7-13(3)8-10-14/h6-10,12H,4-5,11H2,1-3H3.
What are the key properties of diethyl 1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2-dicarboxylate?
diethyl 1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2-dicarboxylate has a molecular weight of 367.42 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2-dicarboxylate is sourced from PubChem (CID 141434089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).