sodium N-[4-(dimethylamino)phenyl]iminosulfamate

C8H10N3NaO3S — CID 23668198

IUPACsodium N-[4-(dimethylamino)phenyl]iminosulfamate
SMILESCN(C)c1ccc(/N=N/S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C8H11N3O3S.Na/c1-11(2)8-5-3-7(4-6-8)9-10-15(12,13)14;/h3-6H,1-2H3,(H,12,13,14);/q;+1/p-1/b10-9+;
InChIKeyIWDQPCIQCXRBQP-RRABGKBLSA-M
MW251.24 g/mol
LogP-1.70
Rot. Bonds3

About sodium N-[4-(dimethylamino)phenyl]iminosulfamate

sodium N-[4-(dimethylamino)phenyl]iminosulfamate (PubChem CID 23668198) has the molecular formula C8H10N3NaO3S and a molecular weight of 251.24 g/mol. Its IUPAC name is sodium N-[4-(dimethylamino)phenyl]iminosulfamate.

Molecular Properties

Compound Namesodium N-[4-(dimethylamino)phenyl]iminosulfamate
PubChem CID23668198
Molecular FormulaC8H10N3NaO3S
Molecular Weight251.24 g/mol
Exact Mass251.03
IUPAC Namesodium N-[4-(dimethylamino)phenyl]iminosulfamate
SMILESCN(C)c1ccc(/N=N/S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C8H11N3O3S.Na/c1-11(2)8-5-3-7(4-6-8)9-10-15(12,13)14;/h3-6H,1-2H3,(H,12,13,14);/q;+1/p-1/b10-9+;
InChIKeyIWDQPCIQCXRBQP-RRABGKBLSA-M
XLogP-1.70
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 5-1.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium N-[4-(dimethylamino)phenyl]iminosulfamate?
The IUPAC name of sodium N-[4-(dimethylamino)phenyl]iminosulfamate (CID 23668198) is sodium N-[4-(dimethylamino)phenyl]iminosulfamate.
What is the SMILES notation for sodium N-[4-(dimethylamino)phenyl]iminosulfamate?
The canonical SMILES for sodium N-[4-(dimethylamino)phenyl]iminosulfamate is CN(C)c1ccc(/N=N/S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium N-[4-(dimethylamino)phenyl]iminosulfamate?
The InChIKey is IWDQPCIQCXRBQP-RRABGKBLSA-M. The full InChI is InChI=1S/C8H11N3O3S.Na/c1-11(2)8-5-3-7(4-6-8)9-10-15(12,13)14;/h3-6H,1-2H3,(H,12,13,14);/q;+1/p-1/b10-9+;.
What are the key properties of sodium N-[4-(dimethylamino)phenyl]iminosulfamate?
sodium N-[4-(dimethylamino)phenyl]iminosulfamate has a molecular weight of 251.24 g/mol, XLogP of -1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[4-(dimethylamino)phenyl]iminosulfamate is sourced from PubChem (CID 23668198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).