[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate

C19H24N2O5S — CID 46792855

IUPAC[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
SMILESCc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)c1cc(C)n(C(C)C)c1C
InChIInChI=1S/C19H24N2O5S/c1-11(2)21-13(4)8-17(14(21)5)18(22)10-26-19(23)16-9-15(27(20,24)25)7-6-12(16)3/h6-9,11H,10H2,1-5H3,(H2,20,24,25)
InChIKeyYJVHRHHQBZJEBC-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.68
Rot. Bonds6

About [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate

[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate (PubChem CID 46792855) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
PubChem CID46792855
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Name[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
SMILESCc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)c1cc(C)n(C(C)C)c1C
InChIInChI=1S/C19H24N2O5S/c1-11(2)21-13(4)8-17(14(21)5)18(22)10-26-19(23)16-9-15(27(20,24)25)7-6-12(16)3/h6-9,11H,10H2,1-5H3,(H2,20,24,25)
InChIKeyYJVHRHHQBZJEBC-UHFFFAOYSA-N
XLogP2.68
TPSA108.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate with MolForge

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Related Compounds

[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 42983950
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-hydroxybenzoate
CID 7797701
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7569974
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8944083
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620643
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 42984340
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9388023
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507434
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 31682557
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate
CID 7821351
[2-(5-methylhexan-2-ylamino)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 43033083
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 42985823

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate?
The IUPAC name of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate (CID 46792855) is [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate?
The canonical SMILES for [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate is Cc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)c1cc(C)n(C(C)C)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate?
The InChIKey is YJVHRHHQBZJEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-11(2)21-13(4)8-17(14(21)5)18(22)10-26-19(23)16-9-15(27(20,24)25)7-6-12(16)3/h6-9,11H,10H2,1-5H3,(H2,20,24,25).
What are the key properties of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate?
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate has a molecular weight of 392.48 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate is sourced from PubChem (CID 46792855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).