sodium;N-acetyl-4-aminobenzenesulfonimidate;hydrate

C8H11N2NaO4S — CID 46942227

IUPACsodium;N-acetyl-4-aminobenzenesulfonimidate;hydrate
SMILESCC(=O)N=S(=O)([O-])c1ccc(N)cc1.O.[Na+]
InChIInChI=1S/C8H10N2O3S.Na.H2O/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8;;/h2-5H,9H2,1H3,(H,10,11,12,13);;1H2/q;+1;/p-1
InChIKeyCNTXYOLKLFYMSC-UHFFFAOYSA-M
MW254.24 g/mol
LogP-3.05
Rot. Bonds1

About sodium;N-acetyl-4-aminobenzenesulfonimidate;hydrate

sodium;N-acetyl-4-aminobenzenesulfonimidate;hydrate (PubChem CID 46942227) has the molecular formula C8H11N2NaO4S and a molecular weight of 254.24 g/mol. Its IUPAC name is sodium;N-acetyl-4-aminobenzenesulfonimidate;hydrate.

Molecular Properties

Compound Namesodium;N-acetyl-4-aminobenzenesulfonimidate;hydrate
PubChem CID46942227
Molecular FormulaC8H11N2NaO4S
Molecular Weight254.24 g/mol
Exact Mass254.03
IUPAC Namesodium;N-acetyl-4-aminobenzenesulfonimidate;hydrate
SMILESCC(=O)N=S(=O)([O-])c1ccc(N)cc1.O.[Na+]
InChIInChI=1S/C8H10N2O3S.Na.H2O/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8;;/h2-5H,9H2,1H3,(H,10,11,12,13);;1H2/q;+1;/p-1
InChIKeyCNTXYOLKLFYMSC-UHFFFAOYSA-M
XLogP-3.05
TPSA127.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 5-3.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze sodium;N-acetyl-4-aminobenzenesulfonimidate;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium;N-acetyl-4-aminobenzenesulfonimidate;hydrate?
The IUPAC name of sodium;N-acetyl-4-aminobenzenesulfonimidate;hydrate (CID 46942227) is sodium;N-acetyl-4-aminobenzenesulfonimidate;hydrate.
What is the SMILES notation for sodium;N-acetyl-4-aminobenzenesulfonimidate;hydrate?
The canonical SMILES for sodium;N-acetyl-4-aminobenzenesulfonimidate;hydrate is CC(=O)N=S(=O)([O-])c1ccc(N)cc1.O.[Na+].
What is the InChIKey of sodium;N-acetyl-4-aminobenzenesulfonimidate;hydrate?
The InChIKey is CNTXYOLKLFYMSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10N2O3S.Na.H2O/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8;;/h2-5H,9H2,1H3,(H,10,11,12,13);;1H2/q;+1;/p-1.
What are the key properties of sodium;N-acetyl-4-aminobenzenesulfonimidate;hydrate?
sodium;N-acetyl-4-aminobenzenesulfonimidate;hydrate has a molecular weight of 254.24 g/mol, XLogP of -3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-acetyl-4-aminobenzenesulfonimidate;hydrate is sourced from PubChem (CID 46942227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).