2-methyl-6-[[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazole

C28H22N4O3S — CID 59487957

IUPAC2-methyl-6-[[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazole
SMILESCc1ccc(Oc2ccc(-c3nc4ccc(S(=O)(=O)c5ccc6nc(C)[nH]c6c5)cc4[nH]3)cc2)cc1
InChIInChI=1S/C28H22N4O3S/c1-17-3-7-20(8-4-17)35-21-9-5-19(6-10-21)28-31-25-14-12-23(16-27(25)32-28)36(33,34)22-11-13-24-26(15-22)30-18(2)29-24/h3-16H,1-2H3,(H,29,30)(H,31,32)
InChIKeyFVYHLGIVWDFCMZ-UHFFFAOYSA-N
MW494.58 g/mol
LogP6.35
Rot. Bonds5

About 2-methyl-6-[[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazole

2-methyl-6-[[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazole (PubChem CID 59487957) has the molecular formula C28H22N4O3S and a molecular weight of 494.58 g/mol. Its IUPAC name is 2-methyl-6-[[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-methyl-6-[[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazole
PubChem CID59487957
Molecular FormulaC28H22N4O3S
Molecular Weight494.58 g/mol
Exact Mass494.14
IUPAC Name2-methyl-6-[[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazole
SMILESCc1ccc(Oc2ccc(-c3nc4ccc(S(=O)(=O)c5ccc6nc(C)[nH]c6c5)cc4[nH]3)cc2)cc1
InChIInChI=1S/C28H22N4O3S/c1-17-3-7-20(8-4-17)35-21-9-5-19(6-10-21)28-31-25-14-12-23(16-27(25)32-28)36(33,34)22-11-13-24-26(15-22)30-18(2)29-24/h3-16H,1-2H3,(H,29,30)(H,31,32)
InChIKeyFVYHLGIVWDFCMZ-UHFFFAOYSA-N
XLogP6.35
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.58
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazole?
The IUPAC name of 2-methyl-6-[[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazole (CID 59487957) is 2-methyl-6-[[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazole.
What is the SMILES notation for 2-methyl-6-[[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazole?
The canonical SMILES for 2-methyl-6-[[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazole is Cc1ccc(Oc2ccc(-c3nc4ccc(S(=O)(=O)c5ccc6nc(C)[nH]c6c5)cc4[nH]3)cc2)cc1.
What is the InChIKey of 2-methyl-6-[[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazole?
The InChIKey is FVYHLGIVWDFCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O3S/c1-17-3-7-20(8-4-17)35-21-9-5-19(6-10-21)28-31-25-14-12-23(16-27(25)32-28)36(33,34)22-11-13-24-26(15-22)30-18(2)29-24/h3-16H,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 2-methyl-6-[[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazole?
2-methyl-6-[[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazole has a molecular weight of 494.58 g/mol, XLogP of 6.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[2-[4-(4-methylphenoxy)phenyl]-3H-benzimidazol-5-yl]sulfonyl]-1H-benzimidazole is sourced from PubChem (CID 59487957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).