2-[4-[[2-butyl-3-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetic acid

C34H35N3O5S — CID 22407344

IUPAC2-[4-[[2-butyl-3-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetic acid
SMILESCCCCc1nc2ccc(Cc3ccc(OC(C(=O)O)c4ccccc4)cc3)cc2n1N(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H35N3O5S/c1-4-5-11-32-35-30-21-16-26(23-31(30)37(32)36(3)43(40,41)29-19-12-24(2)13-20-29)22-25-14-17-28(18-15-25)42-33(34(38)39)27-9-7-6-8-10-27/h6-10,12-21,23,33H,4-5,11,22H2,1-3H3,(H,38,39)
InChIKeyFZESMXHBEZEPFC-UHFFFAOYSA-N
MW597.74 g/mol
LogP6.44
Rot. Bonds12

About 2-[4-[[2-butyl-3-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetic acid

2-[4-[[2-butyl-3-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetic acid (PubChem CID 22407344) has the molecular formula C34H35N3O5S and a molecular weight of 597.74 g/mol. Its IUPAC name is 2-[4-[[2-butyl-3-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-3-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetic acid
PubChem CID22407344
Molecular FormulaC34H35N3O5S
Molecular Weight597.74 g/mol
Exact Mass597.23
IUPAC Name2-[4-[[2-butyl-3-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetic acid
SMILESCCCCc1nc2ccc(Cc3ccc(OC(C(=O)O)c4ccccc4)cc3)cc2n1N(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H35N3O5S/c1-4-5-11-32-35-30-21-16-26(23-31(30)37(32)36(3)43(40,41)29-19-12-24(2)13-20-29)22-25-14-17-28(18-15-25)42-33(34(38)39)27-9-7-6-8-10-27/h6-10,12-21,23,33H,4-5,11,22H2,1-3H3,(H,38,39)
InChIKeyFZESMXHBEZEPFC-UHFFFAOYSA-N
XLogP6.44
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.74
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[2-butyl-3-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetic acid with MolForge

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Related Compounds

methyl 2-[4-[[2-butyl-3-[(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetate
CID 22407549
methyl 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate
CID 54146993
methyl 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-phenylacetate
CID 15291262
2-[4-[[2-butyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15661929
ethyl 2-[4-[[2-butyl-6-(propanoylamino)benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate
CID 22407466
2-[4-[[3-butyl-1-(2-methylphenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenoxy]-2-phenylacetic acid
CID 19781778
2-[4-[[6-[benzyl(butoxycarbonyl)amino]-2-butyl-4-oxoquinazolin-3-yl]methyl]phenoxy]-2-phenylacetic acid
CID 19781922
2-[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 19781930
ethyl 2-(4-methylphenoxy)-2-phenylacetate
CID 103601098
2-(4-methoxyphenoxy)-2-phenylacetic acid
CID 13020555
[2-[4-[(2-butyl-6-methylsulfonylbenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756150
tert-butyl 2-[4-[[2-butyl-6-[(4-methoxyphenyl)sulfonyl-pentylamino]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15661922

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-3-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetic acid?
The IUPAC name of 2-[4-[[2-butyl-3-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetic acid (CID 22407344) is 2-[4-[[2-butyl-3-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetic acid.
What is the SMILES notation for 2-[4-[[2-butyl-3-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetic acid?
The canonical SMILES for 2-[4-[[2-butyl-3-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetic acid is CCCCc1nc2ccc(Cc3ccc(OC(C(=O)O)c4ccccc4)cc3)cc2n1N(C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[4-[[2-butyl-3-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetic acid?
The InChIKey is FZESMXHBEZEPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O5S/c1-4-5-11-32-35-30-21-16-26(23-31(30)37(32)36(3)43(40,41)29-19-12-24(2)13-20-29)22-25-14-17-28(18-15-25)42-33(34(38)39)27-9-7-6-8-10-27/h6-10,12-21,23,33H,4-5,11,22H2,1-3H3,(H,38,39).
What are the key properties of 2-[4-[[2-butyl-3-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetic acid?
2-[4-[[2-butyl-3-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetic acid has a molecular weight of 597.74 g/mol, XLogP of 6.44, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-3-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetic acid is sourced from PubChem (CID 22407344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).