sodium N,N-dibenzylsulfamate

C14H14NNaO3S — CID 141380855

IUPACsodium N,N-dibenzylsulfamate
SMILESO=S(=O)([O-])N(Cc1ccccc1)Cc1ccccc1.[Na+]
InChIInChI=1S/C14H15NO3S.Na/c16-19(17,18)15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14;/h1-10H,11-12H2,(H,16,17,18);/q;+1/p-1
InChIKeyQTWHHQBLPJZVIJ-UHFFFAOYSA-M
MW299.33 g/mol
LogP-0.85
Rot. Bonds5

About sodium N,N-dibenzylsulfamate

sodium N,N-dibenzylsulfamate (PubChem CID 141380855) has the molecular formula C14H14NNaO3S and a molecular weight of 299.33 g/mol. Its IUPAC name is sodium N,N-dibenzylsulfamate.

Molecular Properties

Compound Namesodium N,N-dibenzylsulfamate
PubChem CID141380855
Molecular FormulaC14H14NNaO3S
Molecular Weight299.33 g/mol
Exact Mass299.06
IUPAC Namesodium N,N-dibenzylsulfamate
SMILESO=S(=O)([O-])N(Cc1ccccc1)Cc1ccccc1.[Na+]
InChIInChI=1S/C14H15NO3S.Na/c16-19(17,18)15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14;/h1-10H,11-12H2,(H,16,17,18);/q;+1/p-1
InChIKeyQTWHHQBLPJZVIJ-UHFFFAOYSA-M
XLogP-0.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-0.85
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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Related Compounds

lithium N,N-bis(pyridin-3-ylmethyl)sulfamate
CID 153347507
N,N-dibenzyl-1-chloromethanesulfonamide
CID 63666157
benzyl N,N-dibenzylsulfamate
CID 22184355
N,N'-dibenzyl-N,N'-diethylmethanedisulfonamide
CID 90121532
N,N-dibenzylpropane-1-sulfonamide
CID 60642874
N,N-dibenzyl-6-chloropyridine-3-sulfonamide
CID 2433225
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
N-benzyl-N-(cyanomethyl)benzenesulfonamide
CID 51258343
benzyl(sulfo)sulfamic acid
CID 54427947
N-benzyl-N-ethylbenzenesulfonamide
CID 668950
N-benzyl-N-(dimethylsulfamoyl)prop-2-yn-1-amine
CID 13295163
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048

Frequently Asked Questions

What is the IUPAC name of sodium N,N-dibenzylsulfamate?
The IUPAC name of sodium N,N-dibenzylsulfamate (CID 141380855) is sodium N,N-dibenzylsulfamate.
What is the SMILES notation for sodium N,N-dibenzylsulfamate?
The canonical SMILES for sodium N,N-dibenzylsulfamate is O=S(=O)([O-])N(Cc1ccccc1)Cc1ccccc1.[Na+].
What is the InChIKey of sodium N,N-dibenzylsulfamate?
The InChIKey is QTWHHQBLPJZVIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15NO3S.Na/c16-19(17,18)15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14;/h1-10H,11-12H2,(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium N,N-dibenzylsulfamate?
sodium N,N-dibenzylsulfamate has a molecular weight of 299.33 g/mol, XLogP of -0.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N,N-dibenzylsulfamate is sourced from PubChem (CID 141380855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).