2-(4-methoxy-1-methyl-2H-pyridin-2-yl)-1-(4-methylphenyl)sulfonylbenzimidazole

C21H21N3O3S — CID 170984674

IUPAC2-(4-methoxy-1-methyl-2H-pyridin-2-yl)-1-(4-methylphenyl)sulfonylbenzimidazole
SMILESCOC1=CC(c2nc3ccccc3n2S(=O)(=O)c2ccc(C)cc2)N(C)C=C1
InChIInChI=1S/C21H21N3O3S/c1-15-8-10-17(11-9-15)28(25,26)24-19-7-5-4-6-18(19)22-21(24)20-14-16(27-3)12-13-23(20)2/h4-14,20H,1-3H3
InChIKeyAIECRUMETQJGJJ-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.61
Rot. Bonds4

About 2-(4-methoxy-1-methyl-2H-pyridin-2-yl)-1-(4-methylphenyl)sulfonylbenzimidazole

2-(4-methoxy-1-methyl-2H-pyridin-2-yl)-1-(4-methylphenyl)sulfonylbenzimidazole (PubChem CID 170984674) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-(4-methoxy-1-methyl-2H-pyridin-2-yl)-1-(4-methylphenyl)sulfonylbenzimidazole.

Molecular Properties

Compound Name2-(4-methoxy-1-methyl-2H-pyridin-2-yl)-1-(4-methylphenyl)sulfonylbenzimidazole
PubChem CID170984674
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name2-(4-methoxy-1-methyl-2H-pyridin-2-yl)-1-(4-methylphenyl)sulfonylbenzimidazole
SMILESCOC1=CC(c2nc3ccccc3n2S(=O)(=O)c2ccc(C)cc2)N(C)C=C1
InChIInChI=1S/C21H21N3O3S/c1-15-8-10-17(11-9-15)28(25,26)24-19-7-5-4-6-18(19)22-21(24)20-14-16(27-3)12-13-23(20)2/h4-14,20H,1-3H3
InChIKeyAIECRUMETQJGJJ-UHFFFAOYSA-N
XLogP3.61
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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1-(4-methylphenyl)sulfonyl-2-prop-2-enylsulfanylbenzimidazole
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1-(4-methylphenyl)sulfonyl-2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]benzimidazole
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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
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1-(benzenesulfonyl)-2-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]benzimidazole
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9-(benzenesulfonyl)-1-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-1H-pyrido[3,4-b]indole
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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-1-methyl-2H-pyridin-2-yl)-1-(4-methylphenyl)sulfonylbenzimidazole?
The IUPAC name of 2-(4-methoxy-1-methyl-2H-pyridin-2-yl)-1-(4-methylphenyl)sulfonylbenzimidazole (CID 170984674) is 2-(4-methoxy-1-methyl-2H-pyridin-2-yl)-1-(4-methylphenyl)sulfonylbenzimidazole.
What is the SMILES notation for 2-(4-methoxy-1-methyl-2H-pyridin-2-yl)-1-(4-methylphenyl)sulfonylbenzimidazole?
The canonical SMILES for 2-(4-methoxy-1-methyl-2H-pyridin-2-yl)-1-(4-methylphenyl)sulfonylbenzimidazole is COC1=CC(c2nc3ccccc3n2S(=O)(=O)c2ccc(C)cc2)N(C)C=C1.
What is the InChIKey of 2-(4-methoxy-1-methyl-2H-pyridin-2-yl)-1-(4-methylphenyl)sulfonylbenzimidazole?
The InChIKey is AIECRUMETQJGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-15-8-10-17(11-9-15)28(25,26)24-19-7-5-4-6-18(19)22-21(24)20-14-16(27-3)12-13-23(20)2/h4-14,20H,1-3H3.
What are the key properties of 2-(4-methoxy-1-methyl-2H-pyridin-2-yl)-1-(4-methylphenyl)sulfonylbenzimidazole?
2-(4-methoxy-1-methyl-2H-pyridin-2-yl)-1-(4-methylphenyl)sulfonylbenzimidazole has a molecular weight of 395.48 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-1-methyl-2H-pyridin-2-yl)-1-(4-methylphenyl)sulfonylbenzimidazole is sourced from PubChem (CID 170984674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).