6-[2-(benzenesulfonyl)-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoic acid

C26H26N2O5S — CID 22397874

IUPAC6-[2-(benzenesulfonyl)-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoic acid
SMILESCc1ccc(-n2c(S(=O)(=O)c3ccccc3)nc3ccc(OCCCCCC(=O)O)cc32)cc1
InChIInChI=1S/C26H26N2O5S/c1-19-11-13-20(14-12-19)28-24-18-21(33-17-7-3-6-10-25(29)30)15-16-23(24)27-26(28)34(31,32)22-8-4-2-5-9-22/h2,4-5,8-9,11-16,18H,3,6-7,10,17H2,1H3,(H,29,30)
InChIKeyCNILRDLONVVIBE-UHFFFAOYSA-N
MW478.57 g/mol
LogP5.19
Rot. Bonds10

About 6-[2-(benzenesulfonyl)-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoic acid

6-[2-(benzenesulfonyl)-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoic acid (PubChem CID 22397874) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is 6-[2-(benzenesulfonyl)-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoic acid.

Molecular Properties

Compound Name6-[2-(benzenesulfonyl)-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoic acid
PubChem CID22397874
Molecular FormulaC26H26N2O5S
Molecular Weight478.57 g/mol
Exact Mass478.16
IUPAC Name6-[2-(benzenesulfonyl)-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoic acid
SMILESCc1ccc(-n2c(S(=O)(=O)c3ccccc3)nc3ccc(OCCCCCC(=O)O)cc32)cc1
InChIInChI=1S/C26H26N2O5S/c1-19-11-13-20(14-12-19)28-24-18-21(33-17-7-3-6-10-25(29)30)15-16-23(24)27-26(28)34(31,32)22-8-4-2-5-9-22/h2,4-5,8-9,11-16,18H,3,6-7,10,17H2,1H3,(H,29,30)
InChIKeyCNILRDLONVVIBE-UHFFFAOYSA-N
XLogP5.19
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(2,3-diphenylbenzimidazol-5-yl)oxypentanoic acid
CID 15296805
methyl 7-(2,3-diphenylbenzimidazol-5-yl)oxyheptanoate
CID 10202839
methyl 6-[3-(4-methylphenyl)-2-thiophen-2-ylbenzimidazol-5-yl]oxyhexanoate
CID 11510345
methyl 6-[2-(3-methylphenyl)-3-phenylbenzimidazol-5-yl]oxyhexanoate
CID 67366010
methyl 6-[3-(3-methylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoate
CID 10296194
6-hexoxy-1,2-diphenylbenzimidazole
CID 70171573
8-[1-(4-methylphenyl)-5-phenylimidazol-2-yl]oxyoctanoic acid
CID 139614614
ethyl 4-(2,3-diphenylbenzimidazol-5-yl)oxybutanoate
CID 15296815
7-naphthalen-2-yloxyheptanoic acid
CID 39371628
N-cyclobutyl-6-[3-(3,4-dimethylphenyl)-2-phenylbenzimidazol-5-yl]oxyhexanamide
CID 10184418
6-hexoxy-2-(3-methylphenyl)-1-phenylbenzimidazole
CID 141037240
6-[2-phenyl-3-(3-phenylprop-2-enyl)benzimidazol-5-yl]oxyhexanoic acid
CID 158737659

Frequently Asked Questions

What is the IUPAC name of 6-[2-(benzenesulfonyl)-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoic acid?
The IUPAC name of 6-[2-(benzenesulfonyl)-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoic acid (CID 22397874) is 6-[2-(benzenesulfonyl)-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoic acid.
What is the SMILES notation for 6-[2-(benzenesulfonyl)-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoic acid?
The canonical SMILES for 6-[2-(benzenesulfonyl)-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoic acid is Cc1ccc(-n2c(S(=O)(=O)c3ccccc3)nc3ccc(OCCCCCC(=O)O)cc32)cc1.
What is the InChIKey of 6-[2-(benzenesulfonyl)-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoic acid?
The InChIKey is CNILRDLONVVIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5S/c1-19-11-13-20(14-12-19)28-24-18-21(33-17-7-3-6-10-25(29)30)15-16-23(24)27-26(28)34(31,32)22-8-4-2-5-9-22/h2,4-5,8-9,11-16,18H,3,6-7,10,17H2,1H3,(H,29,30).
What are the key properties of 6-[2-(benzenesulfonyl)-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoic acid?
6-[2-(benzenesulfonyl)-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoic acid has a molecular weight of 478.57 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(benzenesulfonyl)-3-(4-methylphenyl)benzimidazol-5-yl]oxyhexanoic acid is sourced from PubChem (CID 22397874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).