[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate

C27H32N2O5S — CID 4854094

IUPAC[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2cc(C)n(-c3ccc(C)c(C)c3)c2C)cc1
InChIInChI=1S/C27H32N2O5S/c1-7-28(8-2)35(32,33)24-13-10-22(11-14-24)27(31)34-17-26(30)25-16-20(5)29(21(25)6)23-12-9-18(3)19(4)15-23/h9-16H,7-8,17H2,1-6H3
InChIKeyPDMGJDXEIHATMG-UHFFFAOYSA-N
MW496.63 g/mol
LogP4.78
Rot. Bonds9

About [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate

[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate (PubChem CID 4854094) has the molecular formula C27H32N2O5S and a molecular weight of 496.63 g/mol. Its IUPAC name is [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
PubChem CID4854094
Molecular FormulaC27H32N2O5S
Molecular Weight496.63 g/mol
Exact Mass496.20
IUPAC Name[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2cc(C)n(-c3ccc(C)c(C)c3)c2C)cc1
InChIInChI=1S/C27H32N2O5S/c1-7-28(8-2)35(32,33)24-13-10-22(11-14-24)27(31)34-17-26(30)25-16-20(5)29(21(25)6)23-12-9-18(3)19(4)15-23/h9-16H,7-8,17H2,1-6H3
InChIKeyPDMGJDXEIHATMG-UHFFFAOYSA-N
XLogP4.78
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 3359331
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 42983950
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-(diethylsulfamoyl)benzoate
CID 8000290
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 2398695
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 4-sulfamoylbenzoate
CID 42983762
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate
CID 46692470
4-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide
CID 7931311
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 55394576
[2-(2-fluorophenyl)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 8705370
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate
CID 2641329
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2452741
[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 42985097

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate (CID 4854094) is [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2cc(C)n(-c3ccc(C)c(C)c3)c2C)cc1.
What is the InChIKey of [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
The InChIKey is PDMGJDXEIHATMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5S/c1-7-28(8-2)35(32,33)24-13-10-22(11-14-24)27(31)34-17-26(30)25-16-20(5)29(21(25)6)23-12-9-18(3)19(4)15-23/h9-16H,7-8,17H2,1-6H3.
What are the key properties of [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate has a molecular weight of 496.63 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 4854094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).