1-(5-bromo-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid

C12H14BrNO4S — CID 63031826

IUPAC1-(5-bromo-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(Br)cc1S(=O)(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C12H14BrNO4S/c1-8-2-3-10(13)6-11(8)19(17,18)14-5-4-9(7-14)12(15)16/h2-3,6,9H,4-5,7H2,1H3,(H,15,16)
InChIKeyCQXKQIZNFJKJHH-UHFFFAOYSA-N
MW348.22 g/mol
LogP1.85
Rot. Bonds3

About 1-(5-bromo-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid

1-(5-bromo-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 63031826) has the molecular formula C12H14BrNO4S and a molecular weight of 348.22 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
PubChem CID63031826
Molecular FormulaC12H14BrNO4S
Molecular Weight348.22 g/mol
Exact Mass346.98
IUPAC Name1-(5-bromo-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(Br)cc1S(=O)(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C12H14BrNO4S/c1-8-2-3-10(13)6-11(8)19(17,18)14-5-4-9(7-14)12(15)16/h2-3,6,9H,4-5,7H2,1H3,(H,15,16)
InChIKeyCQXKQIZNFJKJHH-UHFFFAOYSA-N
XLogP1.85
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dibromophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030797
1-(5-chloro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030456
1-(5-bromo-2-methylphenyl)sulfonyl-4-methylpiperidin-3-ol
CID 103896903
(3S)-1-(5-bromo-2-methylphenyl)sulfonylpyrrolidin-3-amine
CID 94340271
1-(4-chloro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031664
1-(5-bromo-2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine
CID 113418445
ethyl (3R)-1-(5-bromo-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 8777841
2-[1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]acetic acid
CID 62689914
1-(2,4-dibromophenyl)sulfonylpiperidine-3-carboxylic acid
CID 60824521
(3S)-1-(5-bromo-2-methylthiophen-3-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 124517195
(3R)-1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 129368746
1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 4961988

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-bromo-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid (CID 63031826) is 1-(5-bromo-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid is Cc1ccc(Br)cc1S(=O)(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is CQXKQIZNFJKJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4S/c1-8-2-3-10(13)6-11(8)19(17,18)14-5-4-9(7-14)12(15)16/h2-3,6,9H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 1-(5-bromo-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
1-(5-bromo-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 348.22 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63031826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).