triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-3H-pyrrole-2,2,4-tricarboxylate

C26H27FN2O10S — CID 132529414

IUPACtriethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-3H-pyrrole-2,2,4-tricarboxylate
SMILESCCOC(=O)C1=C(F)N(S(=O)(=O)c2ccc(C)cc2)C(C(=O)OCC)(C(=O)OCC)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H27FN2O10S/c1-5-37-23(30)20-21(17-10-12-18(13-11-17)29(33)34)26(24(31)38-6-2,25(32)39-7-3)28(22(20)27)40(35,36)19-14-8-16(4)9-15-19/h8-15,21H,5-7H2,1-4H3
InChIKeyPEKURUAINJAWHE-UHFFFAOYSA-N
MW578.57 g/mol
LogP3.30
Rot. Bonds10

About triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-3H-pyrrole-2,2,4-tricarboxylate

triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-3H-pyrrole-2,2,4-tricarboxylate (PubChem CID 132529414) has the molecular formula C26H27FN2O10S and a molecular weight of 578.57 g/mol. Its IUPAC name is triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-3H-pyrrole-2,2,4-tricarboxylate.

Molecular Properties

Compound Nametriethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-3H-pyrrole-2,2,4-tricarboxylate
PubChem CID132529414
Molecular FormulaC26H27FN2O10S
Molecular Weight578.57 g/mol
Exact Mass578.14
IUPAC Nametriethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-3H-pyrrole-2,2,4-tricarboxylate
SMILESCCOC(=O)C1=C(F)N(S(=O)(=O)c2ccc(C)cc2)C(C(=O)OCC)(C(=O)OCC)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H27FN2O10S/c1-5-37-23(30)20-21(17-10-12-18(13-11-17)29(33)34)26(24(31)38-6-2,25(32)39-7-3)28(22(20)27)40(35,36)19-14-8-16(4)9-15-19/h8-15,21H,5-7H2,1-4H3
InChIKeyPEKURUAINJAWHE-UHFFFAOYSA-N
XLogP3.30
TPSA159.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.57
LogP ≤ 53.30
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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-3H-pyrrole-2,2,4-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2,4-tricarboxylate
CID 132529417
5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-3H-pyrrole-2,2,4-tricarboxylic acid
CID 175295548
ethyl (2R,4S)-4-amino-2-[methyl-(4-methylphenyl)sulfonylamino]-2-[1-(4-nitrophenyl)ethyl]-3-oxopentanoate
CID 70083137
ethyl (2S,3R)-2-methyl-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate
CID 177473864

Frequently Asked Questions

What is the IUPAC name of triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-3H-pyrrole-2,2,4-tricarboxylate?
The IUPAC name of triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-3H-pyrrole-2,2,4-tricarboxylate (CID 132529414) is triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-3H-pyrrole-2,2,4-tricarboxylate.
What is the SMILES notation for triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-3H-pyrrole-2,2,4-tricarboxylate?
The canonical SMILES for triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-3H-pyrrole-2,2,4-tricarboxylate is CCOC(=O)C1=C(F)N(S(=O)(=O)c2ccc(C)cc2)C(C(=O)OCC)(C(=O)OCC)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-3H-pyrrole-2,2,4-tricarboxylate?
The InChIKey is PEKURUAINJAWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O10S/c1-5-37-23(30)20-21(17-10-12-18(13-11-17)29(33)34)26(24(31)38-6-2,25(32)39-7-3)28(22(20)27)40(35,36)19-14-8-16(4)9-15-19/h8-15,21H,5-7H2,1-4H3.
What are the key properties of triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-3H-pyrrole-2,2,4-tricarboxylate?
triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-3H-pyrrole-2,2,4-tricarboxylate has a molecular weight of 578.57 g/mol, XLogP of 3.30, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)-3H-pyrrole-2,2,4-tricarboxylate is sourced from PubChem (CID 132529414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).