[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate

C22H30N2O5S — CID 16521077

IUPAC[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
SMILESCc1cc(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c(C)n1CCC(C)C
InChIInChI=1S/C22H30N2O5S/c1-15(2)10-11-24-16(3)12-20(17(24)4)21(25)14-29-22(26)18-8-7-9-19(13-18)30(27,28)23(5)6/h7-9,12-13,15H,10-11,14H2,1-6H3
InChIKeyCNQMUMZKLWYXTC-UHFFFAOYSA-N
MW434.56 g/mol
LogP3.44
Rot. Bonds9

About [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate

[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate (PubChem CID 16521077) has the molecular formula C22H30N2O5S and a molecular weight of 434.56 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
PubChem CID16521077
Molecular FormulaC22H30N2O5S
Molecular Weight434.56 g/mol
Exact Mass434.19
IUPAC Name[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
SMILESCc1cc(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c(C)n1CCC(C)C
InChIInChI=1S/C22H30N2O5S/c1-15(2)10-11-24-16(3)12-20(17(24)4)21(25)14-29-22(26)18-8-7-9-19(13-18)30(27,28)23(5)6/h7-9,12-13,15H,10-11,14H2,1-6H3
InChIKeyCNQMUMZKLWYXTC-UHFFFAOYSA-N
XLogP3.44
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528708
[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 4-methylsulfinylbenzoate
CID 55368208
[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 4839540
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753604
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 4554079
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42984343
[2-oxo-2-(2,3,4,6-tetramethylphenyl)ethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960621
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2388467
[2-(1H-indol-3-yl)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 2689618
[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500525
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 55386078
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2524429

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate (CID 16521077) is [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate is Cc1cc(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c(C)n1CCC(C)C.
What is the InChIKey of [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The InChIKey is CNQMUMZKLWYXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5S/c1-15(2)10-11-24-16(3)12-20(17(24)4)21(25)14-29-22(26)18-8-7-9-19(13-18)30(27,28)23(5)6/h7-9,12-13,15H,10-11,14H2,1-6H3.
What are the key properties of [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate has a molecular weight of 434.56 g/mol, XLogP of 3.44, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 16521077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).