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

C14H20N2O4S — CID 61114448

IUPACmethyl 1-(2-amino-4-methylphenyl)sulfonylpiperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1S(=O)(=O)c1ccc(C)cc1N
InChIInChI=1S/C14H20N2O4S/c1-10-6-7-13(11(15)9-10)21(18,19)16-8-4-3-5-12(16)14(17)20-2/h6-7,9,12H,3-5,8,15H2,1-2H3
InChIKeyUMWFSBLNXMXYRW-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.29
Rot. Bonds3

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

methyl 1-(2-amino-4-methylphenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 61114448) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 1-(2-amino-4-methylphenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-amino-4-methylphenyl)sulfonylpiperidine-2-carboxylate
PubChem CID61114448
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Namemethyl 1-(2-amino-4-methylphenyl)sulfonylpiperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1S(=O)(=O)c1ccc(C)cc1N
InChIInChI=1S/C14H20N2O4S/c1-10-6-7-13(11(15)9-10)21(18,19)16-8-4-3-5-12(16)14(17)20-2/h6-7,9,12H,3-5,8,15H2,1-2H3
InChIKeyUMWFSBLNXMXYRW-UHFFFAOYSA-N
XLogP1.29
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.29
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 1-(2-amino-4-chlorophenyl)sulfonylpiperidine-2-carboxylate
CID 61114070
1-(2-amino-4-methylphenyl)sulfonyl-N-methylpiperidine-2-carboxamide
CID 61112037
methyl (2R)-1-(2-bromo-4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836482
1-(2-amino-4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 43258628
methyl 1-(2-amino-5-bromophenyl)sulfonylpiperidine-2-carboxylate
CID 61115015
methyl (2R)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836493
methyl 1-(2,4-dibromophenyl)sulfonylpiperidine-2-carboxylate
CID 61216236
methyl (2R)-1-(5-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836483
methyl 1-(4-amino-2-bromophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43473909
methyl (2S)-1-(4-amino-2-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 135144235
methyl (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 51666760
methyl 1-(2-methoxyphenyl)sulfonylpiperidine-2-carboxylate
CID 115279294

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-amino-4-methylphenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of methyl 1-(2-amino-4-methylphenyl)sulfonylpiperidine-2-carboxylate (CID 61114448) is methyl 1-(2-amino-4-methylphenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2-amino-4-methylphenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for methyl 1-(2-amino-4-methylphenyl)sulfonylpiperidine-2-carboxylate is COC(=O)C1CCCCN1S(=O)(=O)c1ccc(C)cc1N.
What is the InChIKey of methyl 1-(2-amino-4-methylphenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is UMWFSBLNXMXYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-10-6-7-13(11(15)9-10)21(18,19)16-8-4-3-5-12(16)14(17)20-2/h6-7,9,12H,3-5,8,15H2,1-2H3.
What are the key properties of methyl 1-(2-amino-4-methylphenyl)sulfonylpiperidine-2-carboxylate?
methyl 1-(2-amino-4-methylphenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 312.39 g/mol, XLogP of 1.29, 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-methylphenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 61114448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).