[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-bromo-1H-pyrrole-2-carboxylate

C17H17BrN2O5S — CID 35487813

IUPAC[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESO=C(COC(=O)c1cc(Br)c[nH]1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C17H17BrN2O5S/c18-13-9-15(19-10-13)17(22)25-11-16(21)12-3-5-14(6-4-12)26(23,24)20-7-1-2-8-20/h3-6,9-10,19H,1-2,7-8,11H2
InChIKeyKDYHEJUUNAWGQG-UHFFFAOYSA-N
MW441.30 g/mol
LogP2.60
Rot. Bonds6

About [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-bromo-1H-pyrrole-2-carboxylate

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-bromo-1H-pyrrole-2-carboxylate (PubChem CID 35487813) has the molecular formula C17H17BrN2O5S and a molecular weight of 441.30 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-bromo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-bromo-1H-pyrrole-2-carboxylate
PubChem CID35487813
Molecular FormulaC17H17BrN2O5S
Molecular Weight441.30 g/mol
Exact Mass440.00
IUPAC Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESO=C(COC(=O)c1cc(Br)c[nH]1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C17H17BrN2O5S/c18-13-9-15(19-10-13)17(22)25-11-16(21)12-3-5-14(6-4-12)26(23,24)20-7-1-2-8-20/h3-6,9-10,19H,1-2,7-8,11H2
InChIKeyKDYHEJUUNAWGQG-UHFFFAOYSA-N
XLogP2.60
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.30
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-bromophenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 23912244
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dichlorobenzoate
CID 2640566
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,5-dimethoxybenzoate
CID 2645690
[2-(4-methoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2346671
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 55310257
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553626
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-fluoro-4-methylbenzoate
CID 9386955
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dimethoxybenzoate
CID 2645986
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3,4,5-trimethoxybenzoate
CID 55313929
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7801031
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 18230919
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-methylpyrrole-2-carboxylate
CID 7554263

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-bromo-1H-pyrrole-2-carboxylate (CID 35487813) is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-bromo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-bromo-1H-pyrrole-2-carboxylate is O=C(COC(=O)c1cc(Br)c[nH]1)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-bromo-1H-pyrrole-2-carboxylate?
The InChIKey is KDYHEJUUNAWGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O5S/c18-13-9-15(19-10-13)17(22)25-11-16(21)12-3-5-14(6-4-12)26(23,24)20-7-1-2-8-20/h3-6,9-10,19H,1-2,7-8,11H2.
What are the key properties of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-bromo-1H-pyrrole-2-carboxylate?
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-bromo-1H-pyrrole-2-carboxylate has a molecular weight of 441.30 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-bromo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 35487813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).