ethyl 1-(3-methylsulfonylphenyl)sulfonylpiperidine-2-carboxylate

C15H21NO6S2 — CID 55559347

IUPACethyl 1-(3-methylsulfonylphenyl)sulfonylpiperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1S(=O)(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C15H21NO6S2/c1-3-22-15(17)14-9-4-5-10-16(14)24(20,21)13-8-6-7-12(11-13)23(2,18)19/h6-8,11,14H,3-5,9-10H2,1-2H3
InChIKeyZEWHHWXQNBBWJK-UHFFFAOYSA-N
MW375.47 g/mol
LogP1.20
Rot. Bonds5

About ethyl 1-(3-methylsulfonylphenyl)sulfonylpiperidine-2-carboxylate

ethyl 1-(3-methylsulfonylphenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 55559347) has the molecular formula C15H21NO6S2 and a molecular weight of 375.47 g/mol. Its IUPAC name is ethyl 1-(3-methylsulfonylphenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-methylsulfonylphenyl)sulfonylpiperidine-2-carboxylate
PubChem CID55559347
Molecular FormulaC15H21NO6S2
Molecular Weight375.47 g/mol
Exact Mass375.08
IUPAC Nameethyl 1-(3-methylsulfonylphenyl)sulfonylpiperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1S(=O)(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C15H21NO6S2/c1-3-22-15(17)14-9-4-5-10-16(14)24(20,21)13-8-6-7-12(11-13)23(2,18)19/h6-8,11,14H,3-5,9-10H2,1-2H3
InChIKeyZEWHHWXQNBBWJK-UHFFFAOYSA-N
XLogP1.20
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-(3-methylsulfonylphenyl)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

ethyl (2R)-1-(4-tert-butylphenyl)sulfonylpiperidine-2-carboxylate
CID 52505893
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
ethyl 1-(4-acetamido-3-chlorophenyl)sulfonylpiperidine-2-carboxylate
CID 3673261
[1-(3-methylsulfonylphenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969590
ethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-2-carboxylate
CID 4737355
ethyl 1-(1H-pyrazol-4-ylsulfonyl)piperidine-2-carboxylate
CID 54937182
1-(3-ethoxyphenyl)sulfonylpiperidine-2-carboxylic acid
CID 120728800
(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
methyl 1-(3-bromophenyl)sulfonylpiperidine-2-carboxylate
CID 60700632
ethyl 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylate
CID 47006019
ethyl (2S)-1-chlorosulfonylpiperidine-2-carboxylate
CID 59049637
ethyl (2S)-1-(2-aminophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11522251

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-methylsulfonylphenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of ethyl 1-(3-methylsulfonylphenyl)sulfonylpiperidine-2-carboxylate (CID 55559347) is ethyl 1-(3-methylsulfonylphenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(3-methylsulfonylphenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for ethyl 1-(3-methylsulfonylphenyl)sulfonylpiperidine-2-carboxylate is CCOC(=O)C1CCCCN1S(=O)(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of ethyl 1-(3-methylsulfonylphenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is ZEWHHWXQNBBWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6S2/c1-3-22-15(17)14-9-4-5-10-16(14)24(20,21)13-8-6-7-12(11-13)23(2,18)19/h6-8,11,14H,3-5,9-10H2,1-2H3.
What are the key properties of ethyl 1-(3-methylsulfonylphenyl)sulfonylpiperidine-2-carboxylate?
ethyl 1-(3-methylsulfonylphenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-methylsulfonylphenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 55559347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).