[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-bromo-5-(prop-2-enylsulfamoyl)benzoate

C21H23BrN2O5S — CID 33149207

IUPAC[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-bromo-5-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1ccc(Br)c(C(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)c1
InChIInChI=1S/C21H23BrN2O5S/c1-4-9-23-30(27,28)16-7-8-19(22)18(11-16)21(26)29-12-20(25)17-10-13(2)24(14(17)3)15-5-6-15/h4,7-8,10-11,15,23H,1,5-6,9,12H2,2-3H3
InChIKeyZKLKVHWVJIREOP-UHFFFAOYSA-N
MW495.40 g/mol
LogP3.71
Rot. Bonds9

About [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-bromo-5-(prop-2-enylsulfamoyl)benzoate

[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-bromo-5-(prop-2-enylsulfamoyl)benzoate (PubChem CID 33149207) has the molecular formula C21H23BrN2O5S and a molecular weight of 495.40 g/mol. Its IUPAC name is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-bromo-5-(prop-2-enylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-bromo-5-(prop-2-enylsulfamoyl)benzoate
PubChem CID33149207
Molecular FormulaC21H23BrN2O5S
Molecular Weight495.40 g/mol
Exact Mass494.05
IUPAC Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-bromo-5-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1ccc(Br)c(C(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)c1
InChIInChI=1S/C21H23BrN2O5S/c1-4-9-23-30(27,28)16-7-8-19(22)18(11-16)21(26)29-12-20(25)17-10-13(2)24(14(17)3)15-5-6-15/h4,7-8,10-11,15,23H,1,5-6,9,12H2,2-3H3
InChIKeyZKLKVHWVJIREOP-UHFFFAOYSA-N
XLogP3.71
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828192
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 7839575
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9388018
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672678
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chlorobenzoate
CID 2624452
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-acetamidobenzoate
CID 7957911
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 55317019
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7882250
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672476
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672628
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 42979588
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2536258

Frequently Asked Questions

What is the IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-bromo-5-(prop-2-enylsulfamoyl)benzoate?
The IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-bromo-5-(prop-2-enylsulfamoyl)benzoate (CID 33149207) is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-bromo-5-(prop-2-enylsulfamoyl)benzoate.
What is the SMILES notation for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-bromo-5-(prop-2-enylsulfamoyl)benzoate?
The canonical SMILES for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-bromo-5-(prop-2-enylsulfamoyl)benzoate is C=CCNS(=O)(=O)c1ccc(Br)c(C(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)c1.
What is the InChIKey of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-bromo-5-(prop-2-enylsulfamoyl)benzoate?
The InChIKey is ZKLKVHWVJIREOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O5S/c1-4-9-23-30(27,28)16-7-8-19(22)18(11-16)21(26)29-12-20(25)17-10-13(2)24(14(17)3)15-5-6-15/h4,7-8,10-11,15,23H,1,5-6,9,12H2,2-3H3.
What are the key properties of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-bromo-5-(prop-2-enylsulfamoyl)benzoate?
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-bromo-5-(prop-2-enylsulfamoyl)benzoate has a molecular weight of 495.40 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-bromo-5-(prop-2-enylsulfamoyl)benzoate is sourced from PubChem (CID 33149207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).