ethyl 2-methyl-5-(4-pentylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate

C25H30N2O4S — CID 24895709

IUPACethyl 2-methyl-5-(4-pentylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
SMILESCCCCCc1ccc(-c2cc(C(=O)OCC)c(C)n2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C25H30N2O4S/c1-4-6-7-8-19-9-11-20(12-10-19)24-17-23(25(28)31-5-2)18(3)27(24)21-13-15-22(16-14-21)32(26,29)30/h9-17H,4-8H2,1-3H3,(H2,26,29,30)
InChIKeyXUKRXCQJGVGNRO-UHFFFAOYSA-N
MW454.59 g/mol
LogP5.01
Rot. Bonds9

About ethyl 2-methyl-5-(4-pentylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate

ethyl 2-methyl-5-(4-pentylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate (PubChem CID 24895709) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is ethyl 2-methyl-5-(4-pentylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-(4-pentylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
PubChem CID24895709
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Nameethyl 2-methyl-5-(4-pentylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
SMILESCCCCCc1ccc(-c2cc(C(=O)OCC)c(C)n2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C25H30N2O4S/c1-4-6-7-8-19-9-11-20(12-10-19)24-17-23(25(28)31-5-2)18(3)27(24)21-13-15-22(16-14-21)32(26,29)30/h9-17H,4-8H2,1-3H3,(H2,26,29,30)
InChIKeyXUKRXCQJGVGNRO-UHFFFAOYSA-N
XLogP5.01
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.59
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 2-methyl-5-(4-pentylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate 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

ethyl 5-(4-fluorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
CID 162663150
4-nonylbenzenesulfonamide
CID 19845394
5-(4-chlorophenyl)-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
CID 24894219
ethyl 5-(4-bromophenyl)-2-methyl-1-phenylpyrrole-3-carboxylate
CID 14339198
ethyl 2-methyl-4-(4-octylphenyl)benzoate
CID 25259037
diethyl 6-(4-butylphenyl)azulene-1,3-dicarboxylate
CID 11036889
3-(3-ethoxycarbonyl-2-methyl-5-phenylpyrrol-1-yl)benzenesulfonic acid
CID 10200089
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
ethyl 2-bromo-5-sulfamoylbenzoate
CID 43828339
5-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-2-methyl-1-(4-sulfamoylphenyl)pyrrole-3-carboxamide
CID 24894444
2-(4-sulfamoylphenoxy)ethyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 46829137
ethyl 4-octylbenzoate
CID 19591720

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-(4-pentylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-(4-pentylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate (CID 24895709) is ethyl 2-methyl-5-(4-pentylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-(4-pentylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-(4-pentylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate is CCCCCc1ccc(-c2cc(C(=O)OCC)c(C)n2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of ethyl 2-methyl-5-(4-pentylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate?
The InChIKey is XUKRXCQJGVGNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-4-6-7-8-19-9-11-20(12-10-19)24-17-23(25(28)31-5-2)18(3)27(24)21-13-15-22(16-14-21)32(26,29)30/h9-17H,4-8H2,1-3H3,(H2,26,29,30).
What are the key properties of ethyl 2-methyl-5-(4-pentylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate?
ethyl 2-methyl-5-(4-pentylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate has a molecular weight of 454.59 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-(4-pentylphenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 24895709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).