4-[3-[3-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]propylsulfamoyl]phenyl]benzoic acid

C39H33Cl2N3O4S — CID 126616592

IUPAC4-[3-[3-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]propylsulfamoyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(S(=O)(=O)NCCCn3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)c2)cc1
InChIInChI=1S/C39H33Cl2N3O4S/c40-32-16-11-26(12-17-32)37(27-13-18-33(41)19-14-27)31-15-20-35-36(24-31)44(38(43-35)28-7-8-28)22-2-21-42-49(47,48)34-4-1-3-30(23-34)25-5-9-29(10-6-25)39(45)46/h1,3-6,9-20,23-24,28,37,42H,2,7-8,21-22H2,(H,45,46)
InChIKeyJHIVOWZWGVIDPY-UHFFFAOYSA-N
MW710.68 g/mol
LogP9.13
Rot. Bonds12

About 4-[3-[3-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]propylsulfamoyl]phenyl]benzoic acid

4-[3-[3-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]propylsulfamoyl]phenyl]benzoic acid (PubChem CID 126616592) has the molecular formula C39H33Cl2N3O4S and a molecular weight of 710.68 g/mol. Its IUPAC name is 4-[3-[3-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]propylsulfamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[3-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]propylsulfamoyl]phenyl]benzoic acid
PubChem CID126616592
Molecular FormulaC39H33Cl2N3O4S
Molecular Weight710.68 g/mol
Exact Mass709.16
IUPAC Name4-[3-[3-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]propylsulfamoyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(S(=O)(=O)NCCCn3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)c2)cc1
InChIInChI=1S/C39H33Cl2N3O4S/c40-32-16-11-26(12-17-32)37(27-13-18-33(41)19-14-27)31-15-20-35-36(24-31)44(38(43-35)28-7-8-28)22-2-21-42-49(47,48)34-4-1-3-30(23-34)25-5-9-29(10-6-25)39(45)46/h1,3-6,9-20,23-24,28,37,42H,2,7-8,21-22H2,(H,45,46)
InChIKeyJHIVOWZWGVIDPY-UHFFFAOYSA-N
XLogP9.13
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.68
LogP ≤ 59.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[2-Butyl-5-(cyclohexylsulfamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 44570305
2-[4-[[5-(4-Chlorophenyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 137661255
3-[1-[(2-Chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazol-5-yl]benzoic acid
CID 145983160
4-[1-[(2-Chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazol-5-yl]benzoic acid
CID 145985303
2-[4-[[6-(4-Chlorophenyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 137646877
2-[1-[(2-Chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazol-5-yl]benzoic acid
CID 145984976
1H-Benzimidazole-5-carboxylic acid, 7-(aminosulfonyl)-1-(2-(4-chlorophenyl)ethyl)-2-methyl-
CID 3055099
4-[4-(2,4-Dichlorophenyl)-2-[[4-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]phenyl]methyl]imidazol-1-yl]benzoic acid
CID 58231262
4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
CID 60029380
4-[[4-(2,4-Dichlorophenyl)-2-[2-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoic acid
CID 67049192
4-[(4-Chlorophenyl)-[2-cyclopropyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]-hydroxymethyl]benzoic acid
CID 126616134
3-[4-[6-[Bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylbenzamide;2,2,2-trifluoroacetic acid
CID 126616151

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]propylsulfamoyl]phenyl]benzoic acid?
The IUPAC name of 4-[3-[3-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]propylsulfamoyl]phenyl]benzoic acid (CID 126616592) is 4-[3-[3-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]propylsulfamoyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[3-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]propylsulfamoyl]phenyl]benzoic acid?
The canonical SMILES for 4-[3-[3-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]propylsulfamoyl]phenyl]benzoic acid is O=C(O)c1ccc(-c2cccc(S(=O)(=O)NCCCn3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)c2)cc1.
What is the InChIKey of 4-[3-[3-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]propylsulfamoyl]phenyl]benzoic acid?
The InChIKey is JHIVOWZWGVIDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33Cl2N3O4S/c40-32-16-11-26(12-17-32)37(27-13-18-33(41)19-14-27)31-15-20-35-36(24-31)44(38(43-35)28-7-8-28)22-2-21-42-49(47,48)34-4-1-3-30(23-34)25-5-9-29(10-6-25)39(45)46/h1,3-6,9-20,23-24,28,37,42H,2,7-8,21-22H2,(H,45,46).
What are the key properties of 4-[3-[3-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]propylsulfamoyl]phenyl]benzoic acid?
4-[3-[3-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]propylsulfamoyl]phenyl]benzoic acid has a molecular weight of 710.68 g/mol, XLogP of 9.13, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]propylsulfamoyl]phenyl]benzoic acid is sourced from PubChem (CID 126616592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).