[4-(1-benzylbenzimidazol-2-yl)phenyl] 4-ethoxybenzenesulfonate

C28H24N2O4S — CID 110504371

IUPAC[4-(1-benzylbenzimidazol-2-yl)phenyl] 4-ethoxybenzenesulfonate
SMILESCCOc1ccc(S(=O)(=O)Oc2ccc(-c3nc4ccccc4n3Cc3ccccc3)cc2)cc1
InChIInChI=1S/C28H24N2O4S/c1-2-33-23-16-18-25(19-17-23)35(31,32)34-24-14-12-22(13-15-24)28-29-26-10-6-7-11-27(26)30(28)20-21-8-4-3-5-9-21/h3-19H,2,20H2,1H3
InChIKeyYSYNBECXFGEOCE-UHFFFAOYSA-N
MW484.58 g/mol
LogP5.92
Rot. Bonds8

About [4-(1-benzylbenzimidazol-2-yl)phenyl] 4-ethoxybenzenesulfonate

[4-(1-benzylbenzimidazol-2-yl)phenyl] 4-ethoxybenzenesulfonate (PubChem CID 110504371) has the molecular formula C28H24N2O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is [4-(1-benzylbenzimidazol-2-yl)phenyl] 4-ethoxybenzenesulfonate.

Molecular Properties

Compound Name[4-(1-benzylbenzimidazol-2-yl)phenyl] 4-ethoxybenzenesulfonate
PubChem CID110504371
Molecular FormulaC28H24N2O4S
Molecular Weight484.58 g/mol
Exact Mass484.15
IUPAC Name[4-(1-benzylbenzimidazol-2-yl)phenyl] 4-ethoxybenzenesulfonate
SMILESCCOc1ccc(S(=O)(=O)Oc2ccc(-c3nc4ccccc4n3Cc3ccccc3)cc2)cc1
InChIInChI=1S/C28H24N2O4S/c1-2-33-23-16-18-25(19-17-23)35(31,32)34-24-14-12-22(13-15-24)28-29-26-10-6-7-11-27(26)30(28)20-21-8-4-3-5-9-21/h3-19H,2,20H2,1H3
InChIKeyYSYNBECXFGEOCE-UHFFFAOYSA-N
XLogP5.92
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-(1-benzylbenzimidazol-2-yl)phenyl] 5-chloro-2-methoxybenzenesulfonate
CID 110504374
[4-(1-benzylbenzimidazol-2-yl)phenyl] prop-2-enoate
CID 90644534
1-benzyl-2-(4-fluorophenyl)benzimidazole
CID 19243195
6-benzyl-7-(4-ethoxyphenyl)imidazo[4,5-g][2,1,3]benzoselenadiazole
CID 72708781
[4-(1-benzylbenzimidazol-2-yl)phenyl] 2-(4-methoxyphenyl)acetate
CID 110494122
[4-(1-benzylbenzimidazol-2-yl)phenyl]methanol
CID 90040837
[4-(1-benzylbenzimidazol-2-yl)phenyl] N-phenylcarbamate
CID 110494131
tert-butyl [4-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]benzimidazol-1-yl]methyl]phenyl] carbonate
CID 71507572
(2R)-2-[4-[4-(1-benzylbenzimidazol-2-yl)phenyl]phenoxy]-3-phenylpropanoic acid
CID 10697392
[4-(1-benzylbenzimidazol-2-yl)phenyl] 4-bromobenzoate
CID 110494106
1-benzyl-2-(4-methoxyphenyl)-6-methylbenzimidazole
CID 45104451
ethyl 3-[[4-(1-benzylbenzimidazol-2-yl)phenyl]sulfamoyl]propanoate;2,2,2-trifluoroacetic acid
CID 90040268

Frequently Asked Questions

What is the IUPAC name of [4-(1-benzylbenzimidazol-2-yl)phenyl] 4-ethoxybenzenesulfonate?
The IUPAC name of [4-(1-benzylbenzimidazol-2-yl)phenyl] 4-ethoxybenzenesulfonate (CID 110504371) is [4-(1-benzylbenzimidazol-2-yl)phenyl] 4-ethoxybenzenesulfonate.
What is the SMILES notation for [4-(1-benzylbenzimidazol-2-yl)phenyl] 4-ethoxybenzenesulfonate?
The canonical SMILES for [4-(1-benzylbenzimidazol-2-yl)phenyl] 4-ethoxybenzenesulfonate is CCOc1ccc(S(=O)(=O)Oc2ccc(-c3nc4ccccc4n3Cc3ccccc3)cc2)cc1.
What is the InChIKey of [4-(1-benzylbenzimidazol-2-yl)phenyl] 4-ethoxybenzenesulfonate?
The InChIKey is YSYNBECXFGEOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4S/c1-2-33-23-16-18-25(19-17-23)35(31,32)34-24-14-12-22(13-15-24)28-29-26-10-6-7-11-27(26)30(28)20-21-8-4-3-5-9-21/h3-19H,2,20H2,1H3.
What are the key properties of [4-(1-benzylbenzimidazol-2-yl)phenyl] 4-ethoxybenzenesulfonate?
[4-(1-benzylbenzimidazol-2-yl)phenyl] 4-ethoxybenzenesulfonate has a molecular weight of 484.58 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-benzylbenzimidazol-2-yl)phenyl] 4-ethoxybenzenesulfonate is sourced from PubChem (CID 110504371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).