sodium N-[4-[ethyl(methyl)amino]phenyl]sulfamate

C9H13N2NaO3S — CID 20580404

IUPACsodium N-[4-[ethyl(methyl)amino]phenyl]sulfamate
SMILESCCN(C)c1ccc(NS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C9H14N2O3S.Na/c1-3-11(2)9-6-4-8(5-7-9)10-15(12,13)14;/h4-7,10H,3H2,1-2H3,(H,12,13,14);/q;+1/p-1
InChIKeyNJJDKOGMVZFSME-UHFFFAOYSA-M
MW252.27 g/mol
LogP-1.98
Rot. Bonds4

About sodium N-[4-[ethyl(methyl)amino]phenyl]sulfamate

sodium N-[4-[ethyl(methyl)amino]phenyl]sulfamate (PubChem CID 20580404) has the molecular formula C9H13N2NaO3S and a molecular weight of 252.27 g/mol. Its IUPAC name is sodium N-[4-[ethyl(methyl)amino]phenyl]sulfamate.

Molecular Properties

Compound Namesodium N-[4-[ethyl(methyl)amino]phenyl]sulfamate
PubChem CID20580404
Molecular FormulaC9H13N2NaO3S
Molecular Weight252.27 g/mol
Exact Mass252.05
IUPAC Namesodium N-[4-[ethyl(methyl)amino]phenyl]sulfamate
SMILESCCN(C)c1ccc(NS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C9H14N2O3S.Na/c1-3-11(2)9-6-4-8(5-7-9)10-15(12,13)14;/h4-7,10H,3H2,1-2H3,(H,12,13,14);/q;+1/p-1
InChIKeyNJJDKOGMVZFSME-UHFFFAOYSA-M
XLogP-1.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-1.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

disodium;N-[4-[4-(sulfonatoamino)phenyl]phenyl]sulfamate
CID 134117524
N-[4-(diethylamino)phenyl]methanesulfonamide;hydrochloride
CID 45050507
1-N-[4-(aminomethyl)phenyl]-4-N-ethyl-4-N-methylbenzene-1,4-diamine
CID 163910890
N-ethyl-N-methyl-4-[2,3,4,5,6-pentakis[4-[ethyl(methyl)amino]phenyl]phenyl]aniline
CID 101400196
N-(4-phenylphenyl)sulfamate
CID 101234676
1-(diethylsulfamoylamino)-4-(methylamino)benzene
CID 43604119
N-[4-(diethylamino)phenyl]-2,4-difluorobenzenesulfonamide
CID 3377300
N-[4-(dimethylamino)phenyl]sulfamoyl chloride
CID 84760640
1-bromo-N-[4-[ethyl(propan-2-yl)amino]phenyl]methanesulfonamide
CID 83084852
4-(ethylsulfonylamino)-N-(4-fluorophenyl)-N-methylbenzamide
CID 100785367
N-[4-(dipropylamino)phenyl]propane-1-sulfonamide
CID 112985658
bis[4-(dimethylamino)phenyl]methanone;bis[4-[ethyl(methyl)amino]phenyl]methanone
CID 159995939

Frequently Asked Questions

What is the IUPAC name of sodium N-[4-[ethyl(methyl)amino]phenyl]sulfamate?
The IUPAC name of sodium N-[4-[ethyl(methyl)amino]phenyl]sulfamate (CID 20580404) is sodium N-[4-[ethyl(methyl)amino]phenyl]sulfamate.
What is the SMILES notation for sodium N-[4-[ethyl(methyl)amino]phenyl]sulfamate?
The canonical SMILES for sodium N-[4-[ethyl(methyl)amino]phenyl]sulfamate is CCN(C)c1ccc(NS(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium N-[4-[ethyl(methyl)amino]phenyl]sulfamate?
The InChIKey is NJJDKOGMVZFSME-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14N2O3S.Na/c1-3-11(2)9-6-4-8(5-7-9)10-15(12,13)14;/h4-7,10H,3H2,1-2H3,(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium N-[4-[ethyl(methyl)amino]phenyl]sulfamate?
sodium N-[4-[ethyl(methyl)amino]phenyl]sulfamate has a molecular weight of 252.27 g/mol, XLogP of -1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[4-[ethyl(methyl)amino]phenyl]sulfamate is sourced from PubChem (CID 20580404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).