[(4-methylphenyl)sulfonyl-piperidin-2-ylmethyl] methanesulfonate

C14H21NO5S2 — CID 91175839

IUPAC[(4-methylphenyl)sulfonyl-piperidin-2-ylmethyl] methanesulfonate
SMILESCc1ccc(S(=O)(=O)C(OS(C)(=O)=O)C2CCCCN2)cc1
InChIInChI=1S/C14H21NO5S2/c1-11-6-8-12(9-7-11)22(18,19)14(20-21(2,16)17)13-5-3-4-10-15-13/h6-9,13-15H,3-5,10H2,1-2H3
InChIKeyKLKGTMMOXCIRGZ-UHFFFAOYSA-N
MW347.46 g/mol
LogP1.21
Rot. Bonds5

About [(4-methylphenyl)sulfonyl-piperidin-2-ylmethyl] methanesulfonate

[(4-methylphenyl)sulfonyl-piperidin-2-ylmethyl] methanesulfonate (PubChem CID 91175839) has the molecular formula C14H21NO5S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is [(4-methylphenyl)sulfonyl-piperidin-2-ylmethyl] methanesulfonate.

Molecular Properties

Compound Name[(4-methylphenyl)sulfonyl-piperidin-2-ylmethyl] methanesulfonate
PubChem CID91175839
Molecular FormulaC14H21NO5S2
Molecular Weight347.46 g/mol
Exact Mass347.09
IUPAC Name[(4-methylphenyl)sulfonyl-piperidin-2-ylmethyl] methanesulfonate
SMILESCc1ccc(S(=O)(=O)C(OS(C)(=O)=O)C2CCCCN2)cc1
InChIInChI=1S/C14H21NO5S2/c1-11-6-8-12(9-7-11)22(18,19)14(20-21(2,16)17)13-5-3-4-10-15-13/h6-9,13-15H,3-5,10H2,1-2H3
InChIKeyKLKGTMMOXCIRGZ-UHFFFAOYSA-N
XLogP1.21
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(4-methylphenyl)sulfonyl-piperidin-2-ylmethyl] methanesulfonate 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

4-(4-Methylbenzenesulfonyl)piperidine hydrochloride
CID 2761094
N-[(4-methylsulfanylphenyl)methyl]-2-morpholin-4-ylsulfonylethanamine
CID 72022566
[1-(4-Methylphenyl)sulfonylpiperidin-2-yl]methyl sulfamate
CID 11974398
(3R4S)-3-(4-Methylbenzenesulfonyl)-4-[(propan-2-YL)amino]-1lambda6-thiolane-11-dione
CID 20897794
2-(Methoxymethyl)-1-[4-(methylsulfonyl)benzyl]piperidine
CID 77094693
(2R)-1-[[2-(4-methylphenyl)sulfonylcyclohexyl]amino]propan-2-ol
CID 86790118
4-(4-Methylbenzenesulfonyl)piperidine
CID 2761095
[3,3-Difluoro-4-[3-(4-methylphenyl)sulfonylpropylamino]butyl] methanesulfonate
CID 53791280
[2,2-Difluoro-4-[3-(4-methylphenyl)sulfonylpropylamino]butyl] methanesulfonate
CID 54463769
[3-[2-(Trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methyl methanesulfonate
CID 87136263
4-Fluoro-4-[2-[3-(4-methylsulfonylphenyl)prop-2-enylsulfonyl]ethyl]piperidine
CID 174520335
4-Fluoro-4-[2-[1-(4-methylsulfonylphenyl)prop-2-enylsulfonyl]ethyl]piperidine
CID 174520336

Frequently Asked Questions

What is the IUPAC name of [(4-methylphenyl)sulfonyl-piperidin-2-ylmethyl] methanesulfonate?
The IUPAC name of [(4-methylphenyl)sulfonyl-piperidin-2-ylmethyl] methanesulfonate (CID 91175839) is [(4-methylphenyl)sulfonyl-piperidin-2-ylmethyl] methanesulfonate.
What is the SMILES notation for [(4-methylphenyl)sulfonyl-piperidin-2-ylmethyl] methanesulfonate?
The canonical SMILES for [(4-methylphenyl)sulfonyl-piperidin-2-ylmethyl] methanesulfonate is Cc1ccc(S(=O)(=O)C(OS(C)(=O)=O)C2CCCCN2)cc1.
What is the InChIKey of [(4-methylphenyl)sulfonyl-piperidin-2-ylmethyl] methanesulfonate?
The InChIKey is KLKGTMMOXCIRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S2/c1-11-6-8-12(9-7-11)22(18,19)14(20-21(2,16)17)13-5-3-4-10-15-13/h6-9,13-15H,3-5,10H2,1-2H3.
What are the key properties of [(4-methylphenyl)sulfonyl-piperidin-2-ylmethyl] methanesulfonate?
[(4-methylphenyl)sulfonyl-piperidin-2-ylmethyl] methanesulfonate has a molecular weight of 347.46 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methylphenyl)sulfonyl-piperidin-2-ylmethyl] methanesulfonate is sourced from PubChem (CID 91175839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).