(4-methylphenyl)sulfonyl-(3-phenylimidazol-1-ium-1-yl)azanide

C16H15N3O2S — CID 16727044

IUPAC(4-methylphenyl)sulfonyl-(3-phenylimidazol-1-ium-1-yl)azanide
SMILESCc1ccc(S(=O)(=O)[N-][n+]2ccn(-c3ccccc3)c2)cc1
InChIInChI=1S/C16H15N3O2S/c1-14-7-9-16(10-8-14)22(20,21)17-19-12-11-18(13-19)15-5-3-2-4-6-15/h2-13H,1H3
InChIKeyXARDCSHWEGHQNN-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.60
Rot. Bonds4

About (4-methylphenyl)sulfonyl-(3-phenylimidazol-1-ium-1-yl)azanide

(4-methylphenyl)sulfonyl-(3-phenylimidazol-1-ium-1-yl)azanide (PubChem CID 16727044) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is (4-methylphenyl)sulfonyl-(3-phenylimidazol-1-ium-1-yl)azanide.

Molecular Properties

Compound Name(4-methylphenyl)sulfonyl-(3-phenylimidazol-1-ium-1-yl)azanide
PubChem CID16727044
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name(4-methylphenyl)sulfonyl-(3-phenylimidazol-1-ium-1-yl)azanide
SMILESCc1ccc(S(=O)(=O)[N-][n+]2ccn(-c3ccccc3)c2)cc1
InChIInChI=1S/C16H15N3O2S/c1-14-7-9-16(10-8-14)22(20,21)17-19-12-11-18(13-19)15-5-3-2-4-6-15/h2-13H,1H3
InChIKeyXARDCSHWEGHQNN-UHFFFAOYSA-N
XLogP2.60
TPSA57.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4-methylphenyl)sulfonyl-(3-phenylimidazol-1-ium-1-yl)azanide 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

(6-methylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide
CID 91826646
(3-methylbenzimidazol-1-ium-1-yl)-(4-methylphenyl)sulfonylazanide
CID 16727041
(4-methylphenyl)sulfonyl-(5-phenyl-1,2-thiazol-2-ium-2-yl)azanide
CID 14823799
4-methyl-N-[(1-phenyl-4-pyridinylidene)-λ4-sulfanylidene]benzenesulfonamide
CID 134997729
(4-ethylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide
CID 134913386
3-(4-methylphenyl)sulfonyl-1,4-diphenylpyrrole
CID 14006843
1-methyl-3-(4-methylphenyl)imidazol-1-ium iodide
CID 88851206
bis-(4-methylphenyl)sulfonylazanide;gold(1+)
CID 177449969
1,3-bis(benzenesulfonyl)-5-(4-methylphenyl)sulfonylbenzene
CID 147906437
(4-methylphenyl)sulfonyl-[(1S,2S)-2-(4-methylphenyl)sulfonylazanidyl-1,2-diphenylethyl]azanide;ruthenium(2+);1,3,5-trimethylbenzene
CID 11061623
carbanide;(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylphenyl]azanide;palladium
CID 138966805
1-phenyl-3-[4-(3-phenylimidazol-1-ium-1-yl)but-2-ynyl]imidazol-3-ium
CID 101486119

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)sulfonyl-(3-phenylimidazol-1-ium-1-yl)azanide?
The IUPAC name of (4-methylphenyl)sulfonyl-(3-phenylimidazol-1-ium-1-yl)azanide (CID 16727044) is (4-methylphenyl)sulfonyl-(3-phenylimidazol-1-ium-1-yl)azanide.
What is the SMILES notation for (4-methylphenyl)sulfonyl-(3-phenylimidazol-1-ium-1-yl)azanide?
The canonical SMILES for (4-methylphenyl)sulfonyl-(3-phenylimidazol-1-ium-1-yl)azanide is Cc1ccc(S(=O)(=O)[N-][n+]2ccn(-c3ccccc3)c2)cc1.
What is the InChIKey of (4-methylphenyl)sulfonyl-(3-phenylimidazol-1-ium-1-yl)azanide?
The InChIKey is XARDCSHWEGHQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-14-7-9-16(10-8-14)22(20,21)17-19-12-11-18(13-19)15-5-3-2-4-6-15/h2-13H,1H3.
What are the key properties of (4-methylphenyl)sulfonyl-(3-phenylimidazol-1-ium-1-yl)azanide?
(4-methylphenyl)sulfonyl-(3-phenylimidazol-1-ium-1-yl)azanide has a molecular weight of 313.38 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)sulfonyl-(3-phenylimidazol-1-ium-1-yl)azanide is sourced from PubChem (CID 16727044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).