[4-(1-benzylbenzimidazol-2-yl)phenyl] 5-chloro-2-methoxybenzenesulfonate

C27H21ClN2O4S — CID 110504374

IUPAC[4-(1-benzylbenzimidazol-2-yl)phenyl] 5-chloro-2-methoxybenzenesulfonate
SMILESCOc1ccc(Cl)cc1S(=O)(=O)Oc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1
InChIInChI=1S/C27H21ClN2O4S/c1-33-25-16-13-21(28)17-26(25)35(31,32)34-22-14-11-20(12-15-22)27-29-23-9-5-6-10-24(23)30(27)18-19-7-3-2-4-8-19/h2-17H,18H2,1H3
InChIKeyXOFYSAFWLAGTOT-UHFFFAOYSA-N
MW505.00 g/mol
LogP6.18
Rot. Bonds7

About [4-(1-benzylbenzimidazol-2-yl)phenyl] 5-chloro-2-methoxybenzenesulfonate

[4-(1-benzylbenzimidazol-2-yl)phenyl] 5-chloro-2-methoxybenzenesulfonate (PubChem CID 110504374) has the molecular formula C27H21ClN2O4S and a molecular weight of 505.00 g/mol. Its IUPAC name is [4-(1-benzylbenzimidazol-2-yl)phenyl] 5-chloro-2-methoxybenzenesulfonate.

Molecular Properties

Compound Name[4-(1-benzylbenzimidazol-2-yl)phenyl] 5-chloro-2-methoxybenzenesulfonate
PubChem CID110504374
Molecular FormulaC27H21ClN2O4S
Molecular Weight505.00 g/mol
Exact Mass504.09
IUPAC Name[4-(1-benzylbenzimidazol-2-yl)phenyl] 5-chloro-2-methoxybenzenesulfonate
SMILESCOc1ccc(Cl)cc1S(=O)(=O)Oc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1
InChIInChI=1S/C27H21ClN2O4S/c1-33-25-16-13-21(28)17-26(25)35(31,32)34-22-14-11-20(12-15-22)27-29-23-9-5-6-10-24(23)30(27)18-19-7-3-2-4-8-19/h2-17H,18H2,1H3
InChIKeyXOFYSAFWLAGTOT-UHFFFAOYSA-N
XLogP6.18
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.00
LogP ≤ 56.18
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] 4-ethoxybenzenesulfonate
CID 110504371
(4-phenylmethoxyphenyl) 5-chloro-2-methoxybenzenesulfonate
CID 2282214
1-[(4-chlorophenyl)methyl]-2-(3,5-dimethoxyphenyl)benzimidazole
CID 20930586
(4-ethylphenyl) 5-chloro-2-methoxybenzenesulfonate
CID 39845883
1-benzyl-2-(4-methoxyphenyl)-6-methylbenzimidazole
CID 45104451
5-chloro-2-(4-methoxyphenyl)-1-[(3,4,5-trimethoxyphenyl)methyl]benzimidazole
CID 57328802
[4-(1-benzylbenzimidazol-2-yl)phenyl] 2-(4-methoxyphenyl)acetate
CID 110494122
2-(4-chlorophenyl)-1-[2-(2-methoxyphenoxy)ethyl]benzimidazole
CID 17001033
2-(4-chlorophenyl)-1-(2-phenylethyl)benzimidazole
CID 5095173
1-[(2,6-dichlorophenyl)methyl]-2-(4-methoxyphenyl)benzimidazole
CID 18879455
2-(3,5-dimethoxyphenyl)-1-[(4-methylphenyl)methyl]benzimidazole
CID 20930584
1-[(3-chlorophenyl)methyl]-2-(4-propan-2-ylphenyl)benzimidazole
CID 20930565

Frequently Asked Questions

What is the IUPAC name of [4-(1-benzylbenzimidazol-2-yl)phenyl] 5-chloro-2-methoxybenzenesulfonate?
The IUPAC name of [4-(1-benzylbenzimidazol-2-yl)phenyl] 5-chloro-2-methoxybenzenesulfonate (CID 110504374) is [4-(1-benzylbenzimidazol-2-yl)phenyl] 5-chloro-2-methoxybenzenesulfonate.
What is the SMILES notation for [4-(1-benzylbenzimidazol-2-yl)phenyl] 5-chloro-2-methoxybenzenesulfonate?
The canonical SMILES for [4-(1-benzylbenzimidazol-2-yl)phenyl] 5-chloro-2-methoxybenzenesulfonate is COc1ccc(Cl)cc1S(=O)(=O)Oc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1.
What is the InChIKey of [4-(1-benzylbenzimidazol-2-yl)phenyl] 5-chloro-2-methoxybenzenesulfonate?
The InChIKey is XOFYSAFWLAGTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O4S/c1-33-25-16-13-21(28)17-26(25)35(31,32)34-22-14-11-20(12-15-22)27-29-23-9-5-6-10-24(23)30(27)18-19-7-3-2-4-8-19/h2-17H,18H2,1H3.
What are the key properties of [4-(1-benzylbenzimidazol-2-yl)phenyl] 5-chloro-2-methoxybenzenesulfonate?
[4-(1-benzylbenzimidazol-2-yl)phenyl] 5-chloro-2-methoxybenzenesulfonate has a molecular weight of 505.00 g/mol, XLogP of 6.18, 7 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] 5-chloro-2-methoxybenzenesulfonate is sourced from PubChem (CID 110504374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).