3-amino-1-(2-bromophenyl)sulfonylpyrrolidine-3-carboxylic acid

C11H13BrN2O4S — CID 107323812

IUPAC3-amino-1-(2-bromophenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(S(=O)(=O)c2ccccc2Br)C1
InChIInChI=1S/C11H13BrN2O4S/c12-8-3-1-2-4-9(8)19(17,18)14-6-5-11(13,7-14)10(15)16/h1-4H,5-7,13H2,(H,15,16)
InChIKeyCLFZHLMRFCIPJY-UHFFFAOYSA-N
MW349.21 g/mol
LogP0.63
Rot. Bonds3

About 3-amino-1-(2-bromophenyl)sulfonylpyrrolidine-3-carboxylic acid

3-amino-1-(2-bromophenyl)sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 107323812) has the molecular formula C11H13BrN2O4S and a molecular weight of 349.21 g/mol. Its IUPAC name is 3-amino-1-(2-bromophenyl)sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-(2-bromophenyl)sulfonylpyrrolidine-3-carboxylic acid
PubChem CID107323812
Molecular FormulaC11H13BrN2O4S
Molecular Weight349.21 g/mol
Exact Mass347.98
IUPAC Name3-amino-1-(2-bromophenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(S(=O)(=O)c2ccccc2Br)C1
InChIInChI=1S/C11H13BrN2O4S/c12-8-3-1-2-4-9(8)19(17,18)14-6-5-11(13,7-14)10(15)16/h1-4H,5-7,13H2,(H,15,16)
InChIKeyCLFZHLMRFCIPJY-UHFFFAOYSA-N
XLogP0.63
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromophenyl)sulfonyl-4,4-dimethylpiperidine
CID 62922388
3-amino-1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 107323926
3-amino-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 107323845
3-amino-1-(2-chloro-5-cyanophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 107324052
3-amino-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 107324137
6-(2-bromophenyl)sulfonyl-2-oxa-6-azaspiro[3.3]heptane
CID 90313811
tert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate
CID 46743486
3-amino-1-piperidin-1-ylsulfonylpyrrolidine-3-carboxylic acid
CID 107323968
4-(2-bromophenyl)sulfonyl-1,4-thiazinane 1-oxide
CID 54975760
4-(2-bromophenyl)sulfonylpiperazine-1-carbaldehyde
CID 3858856
3-amino-1-(methylsulfamoyl)pyrrolidine-3-carboxylic acid
CID 107324162
3-amino-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 107323895

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-bromophenyl)sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-(2-bromophenyl)sulfonylpyrrolidine-3-carboxylic acid (CID 107323812) is 3-amino-1-(2-bromophenyl)sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-(2-bromophenyl)sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-(2-bromophenyl)sulfonylpyrrolidine-3-carboxylic acid is NC1(C(=O)O)CCN(S(=O)(=O)c2ccccc2Br)C1.
What is the InChIKey of 3-amino-1-(2-bromophenyl)sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is CLFZHLMRFCIPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4S/c12-8-3-1-2-4-9(8)19(17,18)14-6-5-11(13,7-14)10(15)16/h1-4H,5-7,13H2,(H,15,16).
What are the key properties of 3-amino-1-(2-bromophenyl)sulfonylpyrrolidine-3-carboxylic acid?
3-amino-1-(2-bromophenyl)sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 349.21 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-bromophenyl)sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107323812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).