CID 159358457

C6H8CaN2O2S — CID 159358457

IUPAC—
SMILESNc1ccc(S(N)(=O)=O)cc1.[Ca]
InChIInChI=1S/C6H8N2O2S.Ca/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4H,7H2,(H2,8,9,10);
InChIKeyLIFLVBBBCMXQOQ-UHFFFAOYSA-N
MW212.29 g/mol
LogP-0.46
Rot. Bonds1

About CID 159358457

CID 159358457 (PubChem CID 159358457) has the molecular formula C6H8CaN2O2S and a molecular weight of 212.29 g/mol.

Molecular Properties

Compound NameCID 159358457
PubChem CID159358457
Molecular FormulaC6H8CaN2O2S
Molecular Weight212.29 g/mol
Exact Mass211.99
IUPAC Name—
SMILESNc1ccc(S(N)(=O)=O)cc1.[Ca]
InChIInChI=1S/C6H8N2O2S.Ca/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4H,7H2,(H2,8,9,10);
InChIKeyLIFLVBBBCMXQOQ-UHFFFAOYSA-N
XLogP-0.46
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 159358457 with MolForge

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

Launch Full Analysis

Related Compounds

sodium;4-aminobenzenesulfonamide;hydride
CID 173094657
4-aminobenzenesulfonamide;fluoromethane
CID 159574204
4-aminobenzenesulfonamide;azanylidyneazanium
CID 21219865
4-aminobenzenesulfonamide;fluoroform
CID 121362415
acetamide;4-aminobenzenesulfonamide
CID 175093651
4-acetylbenzenesulfonamide;4-aminobenzenesulfonamide
CID 158952098
4-aminobenzenesulfonamide;2-methylprop-2-enoic acid
CID 174803874
4-aminobenzenesulfonamide;2-(4-sulfamoylphenyl)guanidine
CID 69140999
4-aminobenzenesulfonamide;5-methylpyrimidine
CID 174451060
4-aminobenzenesulfonamide;3-methylbenzene-1,2-diol
CID 174437033
4-(4-aminophenyl)sulfonylaniline;dihydroiodide
CID 24833766
4-aminobenzenesulfonamide;(2S)-2-amino-3-methylbutanoic acid
CID 66808736

Frequently Asked Questions

What is the IUPAC name of CID 159358457?
The IUPAC name of CID 159358457 (CID 159358457) is not available.
What is the SMILES notation for CID 159358457?
The canonical SMILES for CID 159358457 is Nc1ccc(S(N)(=O)=O)cc1.[Ca].
What is the InChIKey of CID 159358457?
The InChIKey is LIFLVBBBCMXQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S.Ca/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4H,7H2,(H2,8,9,10);.
What are the key properties of CID 159358457?
CID 159358457 has a molecular weight of 212.29 g/mol, XLogP of -0.46, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159358457 is sourced from PubChem (CID 159358457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).