3-[1-[[4-[4-(methanesulfonamido)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid

C36H34N4O5S — CID 90414294

IUPAC3-[1-[[4-[4-(methanesulfonamido)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(-c2ccc(NS(C)(=O)=O)cc2)cc1)C(=O)O
InChIInChI=1S/C36H34N4O5S/c1-36(2,35(41)42)21-34-38-32-20-30(45-23-29-17-14-27-6-4-5-7-31(27)37-29)18-19-33(32)40(34)22-24-8-10-25(11-9-24)26-12-15-28(16-13-26)39-46(3,43)44/h4-20,39H,21-23H2,1-3H3,(H,41,42)
InChIKeyYAQYRAXGZWXOOD-UHFFFAOYSA-N
MW634.76 g/mol
LogP6.90
Rot. Bonds11

About 3-[1-[[4-[4-(methanesulfonamido)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid

3-[1-[[4-[4-(methanesulfonamido)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 90414294) has the molecular formula C36H34N4O5S and a molecular weight of 634.76 g/mol. Its IUPAC name is 3-[1-[[4-[4-(methanesulfonamido)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[1-[[4-[4-(methanesulfonamido)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID90414294
Molecular FormulaC36H34N4O5S
Molecular Weight634.76 g/mol
Exact Mass634.22
IUPAC Name3-[1-[[4-[4-(methanesulfonamido)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(-c2ccc(NS(C)(=O)=O)cc2)cc1)C(=O)O
InChIInChI=1S/C36H34N4O5S/c1-36(2,35(41)42)21-34-38-32-20-30(45-23-29-17-14-27-6-4-5-7-31(27)37-29)18-19-33(32)40(34)22-24-8-10-25(11-9-24)26-12-15-28(16-13-26)39-46(3,43)44/h4-20,39H,21-23H2,1-3H3,(H,41,42)
InChIKeyYAQYRAXGZWXOOD-UHFFFAOYSA-N
XLogP6.90
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-[[4-(4-cyanophenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid
CID 90415668
2-[[2-(2-carboxy-2-methylpropyl)-1-[[4-[3-(sulfinatoamino)phenyl]phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline
CID 129252792
cis-(1R,2S)-2-[1-[[4-[4-(methanesulfonamido)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid
CID 90414360
2,2-dimethyl-3-[1-[[4-(methylamino)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]propanal
CID 144717212
2-[[1-[(3,4-dichlorophenyl)methyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]oxymethyl]quinoline;formic acid
CID 144717193
3-[1-[[4-(4-aminosulfanylphenyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanal;methanol
CID 144717203
3-[3-tert-butylsulfanyl-1-[(4-pyridin-2-ylphenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
CID 66614533
3-[3-tert-butyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
CID 18947537
3-[1-[(4-chlorophenyl)methyl]-3-propoxy-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
CID 68781456
3-[3-(3,3-dimethyl-4-oxobutyl)-1-[(4-iodophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
CID 87696738
3-[3-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
CID 67200092
3-[3-tert-butylsulfinyl-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
CID 69476012

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-[4-(methanesulfonamido)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[1-[[4-[4-(methanesulfonamido)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid (CID 90414294) is 3-[1-[[4-[4-(methanesulfonamido)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[1-[[4-[4-(methanesulfonamido)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[1-[[4-[4-(methanesulfonamido)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid is CC(C)(Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(-c2ccc(NS(C)(=O)=O)cc2)cc1)C(=O)O.
What is the InChIKey of 3-[1-[[4-[4-(methanesulfonamido)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is YAQYRAXGZWXOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O5S/c1-36(2,35(41)42)21-34-38-32-20-30(45-23-29-17-14-27-6-4-5-7-31(27)37-29)18-19-33(32)40(34)22-24-8-10-25(11-9-24)26-12-15-28(16-13-26)39-46(3,43)44/h4-20,39H,21-23H2,1-3H3,(H,41,42).
What are the key properties of 3-[1-[[4-[4-(methanesulfonamido)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid?
3-[1-[[4-[4-(methanesulfonamido)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 634.76 g/mol, XLogP of 6.90, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-[4-(methanesulfonamido)phenyl]phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 90414294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).