sodium N-(4-methylpiperidin-1-yl)sulfamate

C6H13N2NaO3S — CID 174221511

IUPACsodium N-(4-methylpiperidin-1-yl)sulfamate
SMILESCC1CCN(NS(=O)(=O)[O-])CC1.[Na+]
InChIInChI=1S/C6H14N2O3S.Na/c1-6-2-4-8(5-3-6)7-12(9,10)11;/h6-7H,2-5H2,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyQUAFHKPUFIRTMU-UHFFFAOYSA-M
MW216.24 g/mol
LogP-3.31
Rot. Bonds2

About sodium N-(4-methylpiperidin-1-yl)sulfamate

sodium N-(4-methylpiperidin-1-yl)sulfamate (PubChem CID 174221511) has the molecular formula C6H13N2NaO3S and a molecular weight of 216.24 g/mol. Its IUPAC name is sodium N-(4-methylpiperidin-1-yl)sulfamate.

Molecular Properties

Compound Namesodium N-(4-methylpiperidin-1-yl)sulfamate
PubChem CID174221511
Molecular FormulaC6H13N2NaO3S
Molecular Weight216.24 g/mol
Exact Mass216.05
IUPAC Namesodium N-(4-methylpiperidin-1-yl)sulfamate
SMILESCC1CCN(NS(=O)(=O)[O-])CC1.[Na+]
InChIInChI=1S/C6H14N2O3S.Na/c1-6-2-4-8(5-3-6)7-12(9,10)11;/h6-7H,2-5H2,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyQUAFHKPUFIRTMU-UHFFFAOYSA-M
XLogP-3.31
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-3.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium N-(4-methylpiperidin-1-yl)sulfamate?
The IUPAC name of sodium N-(4-methylpiperidin-1-yl)sulfamate (CID 174221511) is sodium N-(4-methylpiperidin-1-yl)sulfamate.
What is the SMILES notation for sodium N-(4-methylpiperidin-1-yl)sulfamate?
The canonical SMILES for sodium N-(4-methylpiperidin-1-yl)sulfamate is CC1CCN(NS(=O)(=O)[O-])CC1.[Na+].
What is the InChIKey of sodium N-(4-methylpiperidin-1-yl)sulfamate?
The InChIKey is QUAFHKPUFIRTMU-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14N2O3S.Na/c1-6-2-4-8(5-3-6)7-12(9,10)11;/h6-7H,2-5H2,1H3,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium N-(4-methylpiperidin-1-yl)sulfamate?
sodium N-(4-methylpiperidin-1-yl)sulfamate has a molecular weight of 216.24 g/mol, XLogP of -3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-(4-methylpiperidin-1-yl)sulfamate is sourced from PubChem (CID 174221511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).