triethyl 1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate

C20H25NO8S — CID 141434081

IUPACtriethyl 1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate
SMILESCCOC(=O)C1=CN(S(=O)(=O)c2ccc(C)cc2)C(C(=O)OCC)(C(=O)OCC)C1
InChIInChI=1S/C20H25NO8S/c1-5-27-17(22)15-12-20(18(23)28-6-2,19(24)29-7-3)21(13-15)30(25,26)16-10-8-14(4)9-11-16/h8-11,13H,5-7,12H2,1-4H3
InChIKeyRPDDURVCVOYXBN-UHFFFAOYSA-N
MW439.49 g/mol
LogP1.70
Rot. Bonds8

About triethyl 1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate

triethyl 1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate (PubChem CID 141434081) has the molecular formula C20H25NO8S and a molecular weight of 439.49 g/mol. Its IUPAC name is triethyl 1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate.

Molecular Properties

Compound Nametriethyl 1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate
PubChem CID141434081
Molecular FormulaC20H25NO8S
Molecular Weight439.49 g/mol
Exact Mass439.13
IUPAC Nametriethyl 1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate
SMILESCCOC(=O)C1=CN(S(=O)(=O)c2ccc(C)cc2)C(C(=O)OCC)(C(=O)OCC)C1
InChIInChI=1S/C20H25NO8S/c1-5-27-17(22)15-12-20(18(23)28-6-2,19(24)29-7-3)21(13-15)30(25,26)16-10-8-14(4)9-11-16/h8-11,13H,5-7,12H2,1-4H3
InChIKeyRPDDURVCVOYXBN-UHFFFAOYSA-N
XLogP1.70
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2,4-tricarboxylate
CID 132529417
triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-3H-pyrrole-2,2,4-tricarboxylate
CID 132529422
triethyl 3-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate
CID 141434091
triethyl 1-(benzenesulfonyl)-3-nitro-3H-pyrrole-2,2,4-tricarboxylate
CID 141434079
diethyl 1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2-dicarboxylate
CID 141434089
1-(2-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylic acid
CID 174897285
1-O,1-O-diethyl 3-O-methyl (3S)-3-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propane-1,1,3-tricarboxylate
CID 11103274

Frequently Asked Questions

What is the IUPAC name of triethyl 1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate?
The IUPAC name of triethyl 1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate (CID 141434081) is triethyl 1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate.
What is the SMILES notation for triethyl 1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate?
The canonical SMILES for triethyl 1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate is CCOC(=O)C1=CN(S(=O)(=O)c2ccc(C)cc2)C(C(=O)OCC)(C(=O)OCC)C1.
What is the InChIKey of triethyl 1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate?
The InChIKey is RPDDURVCVOYXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO8S/c1-5-27-17(22)15-12-20(18(23)28-6-2,19(24)29-7-3)21(13-15)30(25,26)16-10-8-14(4)9-11-16/h8-11,13H,5-7,12H2,1-4H3.
What are the key properties of triethyl 1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate?
triethyl 1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate has a molecular weight of 439.49 g/mol, XLogP of 1.70, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate is sourced from PubChem (CID 141434081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).