methyl 1-(4-amino-2-bromophenyl)sulfonylpyrrolidine-2-carboxylate

C12H15BrN2O4S — CID 43473909

IUPACmethyl 1-(4-amino-2-bromophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)c1ccc(N)cc1Br
InChIInChI=1S/C12H15BrN2O4S/c1-19-12(16)10-3-2-6-15(10)20(17,18)11-5-4-8(14)7-9(11)13/h4-5,7,10H,2-3,6,14H2,1H3
InChIKeyJGUPAHDEWIBPQI-UHFFFAOYSA-N
MW363.23 g/mol
LogP1.36
Rot. Bonds3

About methyl 1-(4-amino-2-bromophenyl)sulfonylpyrrolidine-2-carboxylate

methyl 1-(4-amino-2-bromophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 43473909) has the molecular formula C12H15BrN2O4S and a molecular weight of 363.23 g/mol. Its IUPAC name is methyl 1-(4-amino-2-bromophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-amino-2-bromophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID43473909
Molecular FormulaC12H15BrN2O4S
Molecular Weight363.23 g/mol
Exact Mass361.99
IUPAC Namemethyl 1-(4-amino-2-bromophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)c1ccc(N)cc1Br
InChIInChI=1S/C12H15BrN2O4S/c1-19-12(16)10-3-2-6-15(10)20(17,18)11-5-4-8(14)7-9(11)13/h4-5,7,10H,2-3,6,14H2,1H3
InChIKeyJGUPAHDEWIBPQI-UHFFFAOYSA-N
XLogP1.36
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 1-(4-amino-2-bromophenyl)sulfonylpyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-1-(4-amino-2-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 135144235
methyl 1-(2,4-dibromophenyl)sulfonylpiperidine-2-carboxylate
CID 61216236
methyl (2R)-1-(2-bromo-4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836482
methyl 1-(2-amino-5-bromophenyl)sulfonylpiperidine-2-carboxylate
CID 61115015
3-bromo-4-(2-ethylpyrrolidin-1-yl)sulfonylaniline
CID 54882786
methyl 1-(2-amino-4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 61114448
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)-3-bromoaniline
CID 65319536
methyl 1-(2-amino-4-chlorophenyl)sulfonylpiperidine-2-carboxylate
CID 61114070
5-bromo-4-(2-methoxycarbonylpyrrolidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 43473936
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
methyl (2R)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836493
methyl 1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409886

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-amino-2-bromophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(4-amino-2-bromophenyl)sulfonylpyrrolidine-2-carboxylate (CID 43473909) is methyl 1-(4-amino-2-bromophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-amino-2-bromophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(4-amino-2-bromophenyl)sulfonylpyrrolidine-2-carboxylate is COC(=O)C1CCCN1S(=O)(=O)c1ccc(N)cc1Br.
What is the InChIKey of methyl 1-(4-amino-2-bromophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is JGUPAHDEWIBPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4S/c1-19-12(16)10-3-2-6-15(10)20(17,18)11-5-4-8(14)7-9(11)13/h4-5,7,10H,2-3,6,14H2,1H3.
What are the key properties of methyl 1-(4-amino-2-bromophenyl)sulfonylpyrrolidine-2-carboxylate?
methyl 1-(4-amino-2-bromophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 363.23 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-amino-2-bromophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 43473909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).