sodium N-benzylsulfamate

C7H8NNaO3S — CID 23702294

IUPACsodium N-benzylsulfamate
SMILESO=S(=O)([O-])NCc1ccccc1.[Na+]
InChIInChI=1S/C7H9NO3S.Na/c9-12(10,11)8-6-7-4-2-1-3-5-7;/h1-5,8H,6H2,(H,9,10,11);/q;+1/p-1
InChIKeyHLXDLLTZCHINKX-UHFFFAOYSA-M
MW209.20 g/mol
LogP-2.76
Rot. Bonds3

About sodium N-benzylsulfamate

sodium N-benzylsulfamate (PubChem CID 23702294) has the molecular formula C7H8NNaO3S and a molecular weight of 209.20 g/mol. Its IUPAC name is sodium N-benzylsulfamate.

Molecular Properties

Compound Namesodium N-benzylsulfamate
PubChem CID23702294
Molecular FormulaC7H8NNaO3S
Molecular Weight209.20 g/mol
Exact Mass209.01
IUPAC Namesodium N-benzylsulfamate
SMILESO=S(=O)([O-])NCc1ccccc1.[Na+]
InChIInChI=1S/C7H9NO3S.Na/c9-12(10,11)8-6-7-4-2-1-3-5-7;/h1-5,8H,6H2,(H,9,10,11);/q;+1/p-1
InChIKeyHLXDLLTZCHINKX-UHFFFAOYSA-M
XLogP-2.76
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 5-2.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 70601747
CID 70601747
benzylsulfamic acid;ethane
CID 154691965
N-[3-(benzylamino)-2-hydroxypropyl]sulfamate
CID 171979162
N-benzyl-1-bromomethanesulfonamide
CID 75373678
N-(methylsulfamoyl)-1-phenylmethanamine
CID 20676291
N-benzyl-4-fluorobenzenesulfonamide
CID 835474
N-[(4-methylphenyl)methylsulfamoyl]-1-phenylmethanamine
CID 1488551
4-(aminomethyl)-N-benzylbenzenesulfonamide;hydrochloride
CID 22051273
N-benzyl-1,1-difluoroethanesulfonamide
CID 58435981
4-(benzylsulfamoyl)benzoate
CID 4743721
N-benzyl-4-methoxybenzenesulfonamide
CID 741351
1-phenyl-N-(pyridin-4-ylmethyl)methanesulfonamide
CID 669282

Frequently Asked Questions

What is the IUPAC name of sodium N-benzylsulfamate?
The IUPAC name of sodium N-benzylsulfamate (CID 23702294) is sodium N-benzylsulfamate.
What is the SMILES notation for sodium N-benzylsulfamate?
The canonical SMILES for sodium N-benzylsulfamate is O=S(=O)([O-])NCc1ccccc1.[Na+].
What is the InChIKey of sodium N-benzylsulfamate?
The InChIKey is HLXDLLTZCHINKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H9NO3S.Na/c9-12(10,11)8-6-7-4-2-1-3-5-7;/h1-5,8H,6H2,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium N-benzylsulfamate?
sodium N-benzylsulfamate has a molecular weight of 209.20 g/mol, XLogP of -2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-benzylsulfamate is sourced from PubChem (CID 23702294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).