methyl 1-(2-amino-5-bromophenyl)sulfonylpiperidine-2-carboxylate

C13H17BrN2O4S — CID 61115015

IUPACmethyl 1-(2-amino-5-bromophenyl)sulfonylpiperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1S(=O)(=O)c1cc(Br)ccc1N
InChIInChI=1S/C13H17BrN2O4S/c1-20-13(17)11-4-2-3-7-16(11)21(18,19)12-8-9(14)5-6-10(12)15/h5-6,8,11H,2-4,7,15H2,1H3
InChIKeyYAUDVOIQYCYMMZ-UHFFFAOYSA-N
MW377.26 g/mol
LogP1.75
Rot. Bonds3

About methyl 1-(2-amino-5-bromophenyl)sulfonylpiperidine-2-carboxylate

methyl 1-(2-amino-5-bromophenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 61115015) has the molecular formula C13H17BrN2O4S and a molecular weight of 377.26 g/mol. Its IUPAC name is methyl 1-(2-amino-5-bromophenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-amino-5-bromophenyl)sulfonylpiperidine-2-carboxylate
PubChem CID61115015
Molecular FormulaC13H17BrN2O4S
Molecular Weight377.26 g/mol
Exact Mass376.01
IUPAC Namemethyl 1-(2-amino-5-bromophenyl)sulfonylpiperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1S(=O)(=O)c1cc(Br)ccc1N
InChIInChI=1S/C13H17BrN2O4S/c1-20-13(17)11-4-2-3-7-16(11)21(18,19)12-8-9(14)5-6-10(12)15/h5-6,8,11H,2-4,7,15H2,1H3
InChIKeyYAUDVOIQYCYMMZ-UHFFFAOYSA-N
XLogP1.75
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 1-(2-amino-5-bromophenyl)sulfonylpiperidine-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 1-(2,4-dibromophenyl)sulfonylpiperidine-2-carboxylate
CID 61216236
methyl 1-(2-amino-4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 61114448
methyl 1-(2-amino-4-chlorophenyl)sulfonylpiperidine-2-carboxylate
CID 61114070
methyl 1-(3-bromophenyl)sulfonylpiperidine-2-carboxylate
CID 60700632
methyl 1-(4-amino-2-bromophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43473909
methyl (2R)-1-(2-bromo-4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836482
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-4-bromoaniline
CID 60986335
1-(5-bromo-2-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 60660626
methyl 1-(2-methoxyphenyl)sulfonylpiperidine-2-carboxylate
CID 115279294
methyl (2R)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836493
methyl (2S)-1-(4-amino-2-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 135144235
methyl (2R)-1-(5-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836483

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-amino-5-bromophenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of methyl 1-(2-amino-5-bromophenyl)sulfonylpiperidine-2-carboxylate (CID 61115015) is methyl 1-(2-amino-5-bromophenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2-amino-5-bromophenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for methyl 1-(2-amino-5-bromophenyl)sulfonylpiperidine-2-carboxylate is COC(=O)C1CCCCN1S(=O)(=O)c1cc(Br)ccc1N.
What is the InChIKey of methyl 1-(2-amino-5-bromophenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is YAUDVOIQYCYMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4S/c1-20-13(17)11-4-2-3-7-16(11)21(18,19)12-8-9(14)5-6-10(12)15/h5-6,8,11H,2-4,7,15H2,1H3.
What are the key properties of methyl 1-(2-amino-5-bromophenyl)sulfonylpiperidine-2-carboxylate?
methyl 1-(2-amino-5-bromophenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 377.26 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-amino-5-bromophenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 61115015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).