(3-methylbenzimidazol-1-ium-1-yl)-(4-methylphenyl)sulfonylazanide

C15H15N3O2S — CID 16727041

IUPAC(3-methylbenzimidazol-1-ium-1-yl)-(4-methylphenyl)sulfonylazanide
SMILESCc1ccc(S(=O)(=O)[N-][n+]2cn(C)c3ccccc32)cc1
InChIInChI=1S/C15H15N3O2S/c1-12-7-9-13(10-8-12)21(19,20)16-18-11-17(2)14-5-3-4-6-15(14)18/h3-11H,1-2H3
InChIKeyCSNJHNNRZRMASA-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.30
Rot. Bonds3

About (3-methylbenzimidazol-1-ium-1-yl)-(4-methylphenyl)sulfonylazanide

(3-methylbenzimidazol-1-ium-1-yl)-(4-methylphenyl)sulfonylazanide (PubChem CID 16727041) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is (3-methylbenzimidazol-1-ium-1-yl)-(4-methylphenyl)sulfonylazanide.

Molecular Properties

Compound Name(3-methylbenzimidazol-1-ium-1-yl)-(4-methylphenyl)sulfonylazanide
PubChem CID16727041
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name(3-methylbenzimidazol-1-ium-1-yl)-(4-methylphenyl)sulfonylazanide
SMILESCc1ccc(S(=O)(=O)[N-][n+]2cn(C)c3ccccc32)cc1
InChIInChI=1S/C15H15N3O2S/c1-12-7-9-13(10-8-12)21(19,20)16-18-11-17(2)14-5-3-4-6-15(14)18/h3-11H,1-2H3
InChIKeyCSNJHNNRZRMASA-UHFFFAOYSA-N
XLogP2.30
TPSA57.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)sulfonyl-(3-phenylimidazol-1-ium-1-yl)azanide
CID 16727044
(6-chloroquinolin-1-ium-1-yl)-(4-methylphenyl)sulfonylazanide
CID 91826656
carbanide;(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylphenyl]azanide;palladium
CID 138966805
bis-(4-methylphenyl)sulfonylazanide;gold(1+)
CID 177449969
(4-methylphenyl)sulfonyl-(5-phenyl-1,2-thiazol-2-ium-2-yl)azanide
CID 14823799
(4-ethylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide
CID 134913386
sodium (2-formylphenyl)-(4-methylphenyl)sulfonylazanide
CID 134876566
(6-methylisoquinolin-2-ium-2-yl)-(4-methylphenyl)sulfonylazanide
CID 91826646
N'-methyl-N-[2-[2-(3-methylbenzimidazol-3-ium-1-yl)ethyl-(4-methylphenyl)sulfonylamino]ethyl]methanimidamide
CID 140718159
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
4-methyl-N-[(1-methylindol-2-yl)methyl]benzenesulfonamide
CID 102141754

Frequently Asked Questions

What is the IUPAC name of (3-methylbenzimidazol-1-ium-1-yl)-(4-methylphenyl)sulfonylazanide?
The IUPAC name of (3-methylbenzimidazol-1-ium-1-yl)-(4-methylphenyl)sulfonylazanide (CID 16727041) is (3-methylbenzimidazol-1-ium-1-yl)-(4-methylphenyl)sulfonylazanide.
What is the SMILES notation for (3-methylbenzimidazol-1-ium-1-yl)-(4-methylphenyl)sulfonylazanide?
The canonical SMILES for (3-methylbenzimidazol-1-ium-1-yl)-(4-methylphenyl)sulfonylazanide is Cc1ccc(S(=O)(=O)[N-][n+]2cn(C)c3ccccc32)cc1.
What is the InChIKey of (3-methylbenzimidazol-1-ium-1-yl)-(4-methylphenyl)sulfonylazanide?
The InChIKey is CSNJHNNRZRMASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-12-7-9-13(10-8-12)21(19,20)16-18-11-17(2)14-5-3-4-6-15(14)18/h3-11H,1-2H3.
What are the key properties of (3-methylbenzimidazol-1-ium-1-yl)-(4-methylphenyl)sulfonylazanide?
(3-methylbenzimidazol-1-ium-1-yl)-(4-methylphenyl)sulfonylazanide has a molecular weight of 301.37 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylbenzimidazol-1-ium-1-yl)-(4-methylphenyl)sulfonylazanide is sourced from PubChem (CID 16727041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).