1-(benzenesulfonyl)-2-[(3,4-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazole

C21H19N3O3S2 — CID 20583459

IUPAC1-(benzenesulfonyl)-2-[(3,4-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazole
SMILESCc1ccnc(CS(=O)c2nc3ccccc3n2S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C21H19N3O3S2/c1-15-12-13-22-19(16(15)2)14-28(25)21-23-18-10-6-7-11-20(18)24(21)29(26,27)17-8-4-3-5-9-17/h3-13H,14H2,1-2H3
InChIKeyCDTBBGJRYJOYIZ-UHFFFAOYSA-N
MW425.54 g/mol
LogP3.59
Rot. Bonds5

About 1-(benzenesulfonyl)-2-[(3,4-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazole

1-(benzenesulfonyl)-2-[(3,4-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazole (PubChem CID 20583459) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-[(3,4-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-[(3,4-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazole
PubChem CID20583459
Molecular FormulaC21H19N3O3S2
Molecular Weight425.54 g/mol
Exact Mass425.09
IUPAC Name1-(benzenesulfonyl)-2-[(3,4-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazole
SMILESCc1ccnc(CS(=O)c2nc3ccccc3n2S(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C21H19N3O3S2/c1-15-12-13-22-19(16(15)2)14-28(25)21-23-18-10-6-7-11-20(18)24(21)29(26,27)17-8-4-3-5-9-17/h3-13H,14H2,1-2H3
InChIKeyCDTBBGJRYJOYIZ-UHFFFAOYSA-N
XLogP3.59
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-[(3,4-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazole?
The IUPAC name of 1-(benzenesulfonyl)-2-[(3,4-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazole (CID 20583459) is 1-(benzenesulfonyl)-2-[(3,4-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazole.
What is the SMILES notation for 1-(benzenesulfonyl)-2-[(3,4-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazole?
The canonical SMILES for 1-(benzenesulfonyl)-2-[(3,4-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazole is Cc1ccnc(CS(=O)c2nc3ccccc3n2S(=O)(=O)c2ccccc2)c1C.
What is the InChIKey of 1-(benzenesulfonyl)-2-[(3,4-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazole?
The InChIKey is CDTBBGJRYJOYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-15-12-13-22-19(16(15)2)14-28(25)21-23-18-10-6-7-11-20(18)24(21)29(26,27)17-8-4-3-5-9-17/h3-13H,14H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-2-[(3,4-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazole?
1-(benzenesulfonyl)-2-[(3,4-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazole has a molecular weight of 425.54 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-[(3,4-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazole is sourced from PubChem (CID 20583459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).