1-[2-(4-bromophenyl)sulfonylethyl]-4-methylpyrrolidine-3-carboxylic acid

C14H18BrNO4S — CID 63720539

IUPAC1-[2-(4-bromophenyl)sulfonylethyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(CCS(=O)(=O)c2ccc(Br)cc2)CC1C(=O)O
InChIInChI=1S/C14H18BrNO4S/c1-10-8-16(9-13(10)14(17)18)6-7-21(19,20)12-4-2-11(15)3-5-12/h2-5,10,13H,6-9H2,1H3,(H,17,18)
InChIKeyIWJJVLWQLBTQGX-UHFFFAOYSA-N
MW376.27 g/mol
LogP1.88
Rot. Bonds5

About 1-[2-(4-bromophenyl)sulfonylethyl]-4-methylpyrrolidine-3-carboxylic acid

1-[2-(4-bromophenyl)sulfonylethyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 63720539) has the molecular formula C14H18BrNO4S and a molecular weight of 376.27 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)sulfonylethyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)sulfonylethyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID63720539
Molecular FormulaC14H18BrNO4S
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC Name1-[2-(4-bromophenyl)sulfonylethyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(CCS(=O)(=O)c2ccc(Br)cc2)CC1C(=O)O
InChIInChI=1S/C14H18BrNO4S/c1-10-8-16(9-13(10)14(17)18)6-7-21(19,20)12-4-2-11(15)3-5-12/h2-5,10,13H,6-9H2,1H3,(H,17,18)
InChIKeyIWJJVLWQLBTQGX-UHFFFAOYSA-N
XLogP1.88
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)sulfonylethyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-bromophenyl)sulfonylethyl]-4-methylpyrrolidine-3-carboxylic acid (CID 63720539) is 1-[2-(4-bromophenyl)sulfonylethyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-bromophenyl)sulfonylethyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-bromophenyl)sulfonylethyl]-4-methylpyrrolidine-3-carboxylic acid is CC1CN(CCS(=O)(=O)c2ccc(Br)cc2)CC1C(=O)O.
What is the InChIKey of 1-[2-(4-bromophenyl)sulfonylethyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is IWJJVLWQLBTQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4S/c1-10-8-16(9-13(10)14(17)18)6-7-21(19,20)12-4-2-11(15)3-5-12/h2-5,10,13H,6-9H2,1H3,(H,17,18).
What are the key properties of 1-[2-(4-bromophenyl)sulfonylethyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[2-(4-bromophenyl)sulfonylethyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 376.27 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)sulfonylethyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63720539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).