triethyl 1-(benzenesulfonyl)-3-nitro-3H-pyrrole-2,2,4-tricarboxylate

C19H22N2O10S — CID 141434079

IUPACtriethyl 1-(benzenesulfonyl)-3-nitro-3H-pyrrole-2,2,4-tricarboxylate
SMILESCCOC(=O)C1=CN(S(=O)(=O)c2ccccc2)C(C(=O)OCC)(C(=O)OCC)C1[N+](=O)[O-]
InChIInChI=1S/C19H22N2O10S/c1-4-29-16(22)14-12-20(32(27,28)13-10-8-7-9-11-13)19(15(14)21(25)26,17(23)30-5-2)18(24)31-6-3/h7-12,15H,4-6H2,1-3H3
InChIKeyQCNMWDCYIWSKNF-UHFFFAOYSA-N
MW470.46 g/mol
LogP0.65
Rot. Bonds9

About triethyl 1-(benzenesulfonyl)-3-nitro-3H-pyrrole-2,2,4-tricarboxylate

triethyl 1-(benzenesulfonyl)-3-nitro-3H-pyrrole-2,2,4-tricarboxylate (PubChem CID 141434079) has the molecular formula C19H22N2O10S and a molecular weight of 470.46 g/mol. Its IUPAC name is triethyl 1-(benzenesulfonyl)-3-nitro-3H-pyrrole-2,2,4-tricarboxylate.

Molecular Properties

Compound Nametriethyl 1-(benzenesulfonyl)-3-nitro-3H-pyrrole-2,2,4-tricarboxylate
PubChem CID141434079
Molecular FormulaC19H22N2O10S
Molecular Weight470.46 g/mol
Exact Mass470.10
IUPAC Nametriethyl 1-(benzenesulfonyl)-3-nitro-3H-pyrrole-2,2,4-tricarboxylate
SMILESCCOC(=O)C1=CN(S(=O)(=O)c2ccccc2)C(C(=O)OCC)(C(=O)OCC)C1[N+](=O)[O-]
InChIInChI=1S/C19H22N2O10S/c1-4-29-16(22)14-12-20(32(27,28)13-10-8-7-9-11-13)19(15(14)21(25)26,17(23)30-5-2)18(24)31-6-3/h7-12,15H,4-6H2,1-3H3
InChIKeyQCNMWDCYIWSKNF-UHFFFAOYSA-N
XLogP0.65
TPSA159.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

triethyl 3-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate
CID 141434091
triethyl 1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate
CID 141434081
1-(benzenesulfonyl)-3-nitro-3H-pyrrole-2,2,4-tricarboxylic acid
CID 174896802

Frequently Asked Questions

What is the IUPAC name of triethyl 1-(benzenesulfonyl)-3-nitro-3H-pyrrole-2,2,4-tricarboxylate?
The IUPAC name of triethyl 1-(benzenesulfonyl)-3-nitro-3H-pyrrole-2,2,4-tricarboxylate (CID 141434079) is triethyl 1-(benzenesulfonyl)-3-nitro-3H-pyrrole-2,2,4-tricarboxylate.
What is the SMILES notation for triethyl 1-(benzenesulfonyl)-3-nitro-3H-pyrrole-2,2,4-tricarboxylate?
The canonical SMILES for triethyl 1-(benzenesulfonyl)-3-nitro-3H-pyrrole-2,2,4-tricarboxylate is CCOC(=O)C1=CN(S(=O)(=O)c2ccccc2)C(C(=O)OCC)(C(=O)OCC)C1[N+](=O)[O-].
What is the InChIKey of triethyl 1-(benzenesulfonyl)-3-nitro-3H-pyrrole-2,2,4-tricarboxylate?
The InChIKey is QCNMWDCYIWSKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O10S/c1-4-29-16(22)14-12-20(32(27,28)13-10-8-7-9-11-13)19(15(14)21(25)26,17(23)30-5-2)18(24)31-6-3/h7-12,15H,4-6H2,1-3H3.
What are the key properties of triethyl 1-(benzenesulfonyl)-3-nitro-3H-pyrrole-2,2,4-tricarboxylate?
triethyl 1-(benzenesulfonyl)-3-nitro-3H-pyrrole-2,2,4-tricarboxylate has a molecular weight of 470.46 g/mol, XLogP of 0.65, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 1-(benzenesulfonyl)-3-nitro-3H-pyrrole-2,2,4-tricarboxylate is sourced from PubChem (CID 141434079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).