sodium N-cyclohexyl-N-ethylsulfamate

C8H16NNaO3S — CID 109374197

IUPACsodium N-cyclohexyl-N-ethylsulfamate
SMILESCCN(C1CCCCC1)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H17NO3S.Na/c1-2-9(13(10,11)12)8-6-4-3-5-7-8;/h8H,2-7H2,1H3,(H,10,11,12);/q;+1/p-1
InChIKeyNIPXGNLOQMPMBT-UHFFFAOYSA-M
MW229.28 g/mol
LogP-1.89
Rot. Bonds3

About sodium N-cyclohexyl-N-ethylsulfamate

sodium N-cyclohexyl-N-ethylsulfamate (PubChem CID 109374197) has the molecular formula C8H16NNaO3S and a molecular weight of 229.28 g/mol. Its IUPAC name is sodium N-cyclohexyl-N-ethylsulfamate.

Molecular Properties

Compound Namesodium N-cyclohexyl-N-ethylsulfamate
PubChem CID109374197
Molecular FormulaC8H16NNaO3S
Molecular Weight229.28 g/mol
Exact Mass229.07
IUPAC Namesodium N-cyclohexyl-N-ethylsulfamate
SMILESCCN(C1CCCCC1)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C8H17NO3S.Na/c1-2-9(13(10,11)12)8-6-4-3-5-7-8;/h8H,2-7H2,1H3,(H,10,11,12);/q;+1/p-1
InChIKeyNIPXGNLOQMPMBT-UHFFFAOYSA-M
XLogP-1.89
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-1.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-cyclohexyl-N-ethylsulfamate?
The IUPAC name of sodium N-cyclohexyl-N-ethylsulfamate (CID 109374197) is sodium N-cyclohexyl-N-ethylsulfamate.
What is the SMILES notation for sodium N-cyclohexyl-N-ethylsulfamate?
The canonical SMILES for sodium N-cyclohexyl-N-ethylsulfamate is CCN(C1CCCCC1)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium N-cyclohexyl-N-ethylsulfamate?
The InChIKey is NIPXGNLOQMPMBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17NO3S.Na/c1-2-9(13(10,11)12)8-6-4-3-5-7-8;/h8H,2-7H2,1H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium N-cyclohexyl-N-ethylsulfamate?
sodium N-cyclohexyl-N-ethylsulfamate has a molecular weight of 229.28 g/mol, XLogP of -1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-cyclohexyl-N-ethylsulfamate is sourced from PubChem (CID 109374197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).