[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate

C21H22N2O6S — CID 2659636

IUPAC[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2cc(C)n(Cc3ccco3)c2C)c1
InChIInChI=1S/C21H22N2O6S/c1-14-10-19(15(2)23(14)12-17-7-5-9-28-17)20(24)13-29-21(25)16-6-4-8-18(11-16)30(26,27)22-3/h4-11,22H,12-13H2,1-3H3
InChIKeyUCAICHMTTDEMOC-UHFFFAOYSA-N
MW430.48 g/mol
LogP2.69
Rot. Bonds8

About [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate

[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate (PubChem CID 2659636) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
PubChem CID2659636
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Name[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2cc(C)n(Cc3ccco3)c2C)c1
InChIInChI=1S/C21H22N2O6S/c1-14-10-19(15(2)23(14)12-17-7-5-9-28-17)20(24)13-29-21(25)16-6-4-8-18(11-16)30(26,27)22-3/h4-11,22H,12-13H2,1-3H3
InChIKeyUCAICHMTTDEMOC-UHFFFAOYSA-N
XLogP2.69
TPSA107.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methylbenzoate
CID 2659530
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chlorobenzoate
CID 2653715
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 41165853
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8657041
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386743
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-acetamidobenzoate
CID 7654151
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2659430
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(diethylamino)benzoate
CID 7665439
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2659446
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2653698
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 4038795
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-ethoxybenzoate
CID 8606513

Frequently Asked Questions

What is the IUPAC name of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate (CID 2659636) is [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2cc(C)n(Cc3ccco3)c2C)c1.
What is the InChIKey of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The InChIKey is UCAICHMTTDEMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-14-10-19(15(2)23(14)12-17-7-5-9-28-17)20(24)13-29-21(25)16-6-4-8-18(11-16)30(26,27)22-3/h4-11,22H,12-13H2,1-3H3.
What are the key properties of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate has a molecular weight of 430.48 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 2659636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).