[1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl sulfamate

C13H20N2O5S2 — CID 11974398

IUPAC[1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl sulfamate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2COS(N)(=O)=O)cc1
InChIInChI=1S/C13H20N2O5S2/c1-11-5-7-13(8-6-11)21(16,17)15-9-3-2-4-12(15)10-20-22(14,18)19/h5-8,12H,2-4,9-10H2,1H3,(H2,14,18,19)
InChIKeyVIIMVRUSYUIBKW-UHFFFAOYSA-N
MW348.45 g/mol
LogP0.76
Rot. Bonds5

About [1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl sulfamate

[1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl sulfamate (PubChem CID 11974398) has the molecular formula C13H20N2O5S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is [1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl sulfamate.

Molecular Properties

Compound Name[1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl sulfamate
PubChem CID11974398
Molecular FormulaC13H20N2O5S2
Molecular Weight348.45 g/mol
Exact Mass348.08
IUPAC Name[1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl sulfamate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2COS(N)(=O)=O)cc1
InChIInChI=1S/C13H20N2O5S2/c1-11-5-7-13(8-6-11)21(16,17)15-9-3-2-4-12(15)10-20-22(14,18)19/h5-8,12H,2-4,9-10H2,1H3,(H2,14,18,19)
InChIKeyVIIMVRUSYUIBKW-UHFFFAOYSA-N
XLogP0.76
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl sulfamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl sulfamate?
The IUPAC name of [1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl sulfamate (CID 11974398) is [1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl sulfamate.
What is the SMILES notation for [1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl sulfamate?
The canonical SMILES for [1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl sulfamate is Cc1ccc(S(=O)(=O)N2CCCCC2COS(N)(=O)=O)cc1.
What is the InChIKey of [1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl sulfamate?
The InChIKey is VIIMVRUSYUIBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S2/c1-11-5-7-13(8-6-11)21(16,17)15-9-3-2-4-12(15)10-20-22(14,18)19/h5-8,12H,2-4,9-10H2,1H3,(H2,14,18,19).
What are the key properties of [1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl sulfamate?
[1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl sulfamate has a molecular weight of 348.45 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylphenyl)sulfonylpiperidin-2-yl]methyl sulfamate is sourced from PubChem (CID 11974398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).