[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate

C20H26N2O6S — CID 8944083

IUPAC[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2cc(C)n(C(C)C)c2C)cc1
InChIInChI=1S/C20H26N2O6S/c1-13(2)22-14(3)11-18(15(22)4)19(23)12-28-20(24)16-7-9-17(10-8-16)29(25,26)21(5)27-6/h7-11,13H,12H2,1-6H3
InChIKeyVMRBVUKXBRBCOI-UHFFFAOYSA-N
MW422.50 g/mol
LogP2.91
Rot. Bonds8

About [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate

[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate (PubChem CID 8944083) has the molecular formula C20H26N2O6S and a molecular weight of 422.50 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
PubChem CID8944083
Molecular FormulaC20H26N2O6S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Name[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2cc(C)n(C(C)C)c2C)cc1
InChIInChI=1S/C20H26N2O6S/c1-13(2)22-14(3)11-18(15(22)4)19(23)12-28-20(24)16-7-9-17(10-8-16)29(25,26)21(5)27-6/h7-11,13H,12H2,1-6H3
InChIKeyVMRBVUKXBRBCOI-UHFFFAOYSA-N
XLogP2.91
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507434
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 8530122
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 46792855
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204096
[2-(4-chlorophenyl)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943217
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2410439
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8662927
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 2-hydroxybenzoate
CID 7797701
methyl 4-[methoxy(methyl)sulfamoyl]benzoate
CID 35459995
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-methoxybenzoate
CID 7861869
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943531
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620643

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate?
The IUPAC name of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate (CID 8944083) is [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate is CON(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2cc(C)n(C(C)C)c2C)cc1.
What is the InChIKey of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate?
The InChIKey is VMRBVUKXBRBCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6S/c1-13(2)22-14(3)11-18(15(22)4)19(23)12-28-20(24)16-7-9-17(10-8-16)29(25,26)21(5)27-6/h7-11,13H,12H2,1-6H3.
What are the key properties of [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate?
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate has a molecular weight of 422.50 g/mol, XLogP of 2.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 8944083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).