2-(isocyanomethyl)-5-methyl-1-(4-methylphenyl)sulfonylbenzimidazole

C17H15N3O2S — CID 158778730

IUPAC2-(isocyanomethyl)-5-methyl-1-(4-methylphenyl)sulfonylbenzimidazole
SMILES[C-]#[N+]Cc1nc2cc(C)ccc2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H15N3O2S/c1-12-4-7-14(8-5-12)23(21,22)20-16-9-6-13(2)10-15(16)19-17(20)11-18-3/h4-10H,11H2,1-2H3
InChIKeyRWZFVYMLNMDQGZ-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.31
Rot. Bonds3

About 2-(isocyanomethyl)-5-methyl-1-(4-methylphenyl)sulfonylbenzimidazole

2-(isocyanomethyl)-5-methyl-1-(4-methylphenyl)sulfonylbenzimidazole (PubChem CID 158778730) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-(isocyanomethyl)-5-methyl-1-(4-methylphenyl)sulfonylbenzimidazole.

Molecular Properties

Compound Name2-(isocyanomethyl)-5-methyl-1-(4-methylphenyl)sulfonylbenzimidazole
PubChem CID158778730
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name2-(isocyanomethyl)-5-methyl-1-(4-methylphenyl)sulfonylbenzimidazole
SMILES[C-]#[N+]Cc1nc2cc(C)ccc2n1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H15N3O2S/c1-12-4-7-14(8-5-12)23(21,22)20-16-9-6-13(2)10-15(16)19-17(20)11-18-3/h4-10H,11H2,1-2H3
InChIKeyRWZFVYMLNMDQGZ-UHFFFAOYSA-N
XLogP3.31
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-methyl-1-(4-methylphenyl)sulfonylbenzimidazole
CID 156524125
1-(benzenesulfonyl)-2-(3-cyclohexylpropyl)-5-methylbenzimidazole
CID 11589337
2,6-dimethyl-1-(4-methylphenyl)sulfonylindole
CID 10709284
2-[[5,6-dichloro-1-(4-methylphenyl)sulfonylbenzimidazol-2-yl]methyl]isoindole-1,3-dione
CID 11846686
5-methyl-1-(4-methylphenyl)sulfonylindol-2-ol
CID 90800425
1-(4-methylphenyl)sulfonyl-2-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]benzimidazole
CID 7391300
2-bromo-6-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine
CID 58557085
13,18-bis-(4-methylphenyl)sulfonyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.022,27]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene
CID 177415197
2,4,5-trimethyl-1-(4-methylphenyl)sulfonylbenzimidazole
CID 174939258
2-fluoro-1-(4-methylphenyl)sulfonylindole
CID 14921041
2-(2-chloroethyl)-1-ethyl-5-methylbenzimidazole
CID 43666424
1-(4-methylphenyl)sulfonylquinolin-2-one
CID 11652332

Frequently Asked Questions

What is the IUPAC name of 2-(isocyanomethyl)-5-methyl-1-(4-methylphenyl)sulfonylbenzimidazole?
The IUPAC name of 2-(isocyanomethyl)-5-methyl-1-(4-methylphenyl)sulfonylbenzimidazole (CID 158778730) is 2-(isocyanomethyl)-5-methyl-1-(4-methylphenyl)sulfonylbenzimidazole.
What is the SMILES notation for 2-(isocyanomethyl)-5-methyl-1-(4-methylphenyl)sulfonylbenzimidazole?
The canonical SMILES for 2-(isocyanomethyl)-5-methyl-1-(4-methylphenyl)sulfonylbenzimidazole is [C-]#[N+]Cc1nc2cc(C)ccc2n1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(isocyanomethyl)-5-methyl-1-(4-methylphenyl)sulfonylbenzimidazole?
The InChIKey is RWZFVYMLNMDQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-12-4-7-14(8-5-12)23(21,22)20-16-9-6-13(2)10-15(16)19-17(20)11-18-3/h4-10H,11H2,1-2H3.
What are the key properties of 2-(isocyanomethyl)-5-methyl-1-(4-methylphenyl)sulfonylbenzimidazole?
2-(isocyanomethyl)-5-methyl-1-(4-methylphenyl)sulfonylbenzimidazole has a molecular weight of 325.39 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isocyanomethyl)-5-methyl-1-(4-methylphenyl)sulfonylbenzimidazole is sourced from PubChem (CID 158778730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).