methyl 1-(2-amino-4-chlorophenyl)sulfonylpiperidine-2-carboxylate

C13H17ClN2O4S — CID 61114070

IUPACmethyl 1-(2-amino-4-chlorophenyl)sulfonylpiperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1S(=O)(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C13H17ClN2O4S/c1-20-13(17)11-4-2-3-7-16(11)21(18,19)12-6-5-9(14)8-10(12)15/h5-6,8,11H,2-4,7,15H2,1H3
InChIKeyCNKUQYAZOOYGEL-UHFFFAOYSA-N
MW332.81 g/mol
LogP1.64
Rot. Bonds3

About methyl 1-(2-amino-4-chlorophenyl)sulfonylpiperidine-2-carboxylate

methyl 1-(2-amino-4-chlorophenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 61114070) has the molecular formula C13H17ClN2O4S and a molecular weight of 332.81 g/mol. Its IUPAC name is methyl 1-(2-amino-4-chlorophenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-amino-4-chlorophenyl)sulfonylpiperidine-2-carboxylate
PubChem CID61114070
Molecular FormulaC13H17ClN2O4S
Molecular Weight332.81 g/mol
Exact Mass332.06
IUPAC Namemethyl 1-(2-amino-4-chlorophenyl)sulfonylpiperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1S(=O)(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C13H17ClN2O4S/c1-20-13(17)11-4-2-3-7-16(11)21(18,19)12-6-5-9(14)8-10(12)15/h5-6,8,11H,2-4,7,15H2,1H3
InChIKeyCNKUQYAZOOYGEL-UHFFFAOYSA-N
XLogP1.64
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836493
methyl 1-(2-amino-4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 61114448
methyl (2R)-1-(5-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836483
methyl 1-(2-amino-5-bromophenyl)sulfonylpiperidine-2-carboxylate
CID 61115015
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-5-chloroaniline
CID 102725258
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-5-chloroaniline
CID 43627944
methyl 1-(2,4-dibromophenyl)sulfonylpiperidine-2-carboxylate
CID 61216236
methyl 1-(4-amino-2-bromophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43473909
methyl (2S)-1-(4-amino-2-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 135144235
methyl (2R)-1-(2-bromo-4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836482
methyl 1-(2-methoxyphenyl)sulfonylpiperidine-2-carboxylate
CID 115279294

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-amino-4-chlorophenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of methyl 1-(2-amino-4-chlorophenyl)sulfonylpiperidine-2-carboxylate (CID 61114070) is methyl 1-(2-amino-4-chlorophenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2-amino-4-chlorophenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for methyl 1-(2-amino-4-chlorophenyl)sulfonylpiperidine-2-carboxylate is COC(=O)C1CCCCN1S(=O)(=O)c1ccc(Cl)cc1N.
What is the InChIKey of methyl 1-(2-amino-4-chlorophenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is CNKUQYAZOOYGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4S/c1-20-13(17)11-4-2-3-7-16(11)21(18,19)12-6-5-9(14)8-10(12)15/h5-6,8,11H,2-4,7,15H2,1H3.
What are the key properties of methyl 1-(2-amino-4-chlorophenyl)sulfonylpiperidine-2-carboxylate?
methyl 1-(2-amino-4-chlorophenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 332.81 g/mol, XLogP of 1.64, 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-4-chlorophenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 61114070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).