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

C26H27ClFNO8S — CID 132529413

IUPACtriethyl 3-(2-chlorophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-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)C1c1ccccc1Cl
InChIInChI=1S/C26H27ClFNO8S/c1-5-35-23(30)20-21(18-10-8-9-11-19(18)27)26(24(31)36-6-2,25(32)37-7-3)29(22(20)28)38(33,34)17-14-12-16(4)13-15-17/h8-15,21H,5-7H2,1-4H3
InChIKeyBWOVJNVBDMSPTM-UHFFFAOYSA-N
MW568.02 g/mol
LogP4.05
Rot. Bonds9

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

triethyl 3-(2-chlorophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate (PubChem CID 132529413) has the molecular formula C26H27ClFNO8S and a molecular weight of 568.02 g/mol. Its IUPAC name is triethyl 3-(2-chlorophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate.

Molecular Properties

Compound Nametriethyl 3-(2-chlorophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate
PubChem CID132529413
Molecular FormulaC26H27ClFNO8S
Molecular Weight568.02 g/mol
Exact Mass567.11
IUPAC Nametriethyl 3-(2-chlorophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-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)C1c1ccccc1Cl
InChIInChI=1S/C26H27ClFNO8S/c1-5-35-23(30)20-21(18-10-8-9-11-19(18)27)26(24(31)36-6-2,25(32)37-7-3)29(22(20)28)38(33,34)17-14-12-16(4)13-15-17/h8-15,21H,5-7H2,1-4H3
InChIKeyBWOVJNVBDMSPTM-UHFFFAOYSA-N
XLogP4.05
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.02
LogP ≤ 54.05
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

diethyl 4-acetyl-5-fluoro-1-(4-methylphenyl)sulfonyl-3-phenyl-3H-pyrrole-2,2-dicarboxylate
CID 134854445
triethyl 3-(4-chlorophenyl)-5-fluoro-1-tosyl-1H-pyrrole-2,2,4(3H)-tricarboxylate
CID 139187022
triethyl 3-(4-chlorophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate
CID 132529412
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-(4-bromophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate
CID 141434075
triethyl 3-(4-cyanophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate
CID 132529415
triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]-3H-pyrrole-2,2,4-tricarboxylate
CID 132529416
triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-[4-(2-phenylethynyl)phenyl]-3H-pyrrole-2,2,4-tricarboxylate
CID 132529419
triethyl 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4-phenylphenyl)-3H-pyrrole-2,2,4-tricarboxylate
CID 132529425

Frequently Asked Questions

What is the IUPAC name of triethyl 3-(2-chlorophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate?
The IUPAC name of triethyl 3-(2-chlorophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate (CID 132529413) is triethyl 3-(2-chlorophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate.
What is the SMILES notation for triethyl 3-(2-chlorophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate?
The canonical SMILES for triethyl 3-(2-chlorophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-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)C1c1ccccc1Cl.
What is the InChIKey of triethyl 3-(2-chlorophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate?
The InChIKey is BWOVJNVBDMSPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFNO8S/c1-5-35-23(30)20-21(18-10-8-9-11-19(18)27)26(24(31)36-6-2,25(32)37-7-3)29(22(20)28)38(33,34)17-14-12-16(4)13-15-17/h8-15,21H,5-7H2,1-4H3.
What are the key properties of triethyl 3-(2-chlorophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate?
triethyl 3-(2-chlorophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate has a molecular weight of 568.02 g/mol, XLogP of 4.05, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 3-(2-chlorophenyl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3H-pyrrole-2,2,4-tricarboxylate is sourced from PubChem (CID 132529413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).