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

C34H35N3O5S — CID 22407549

IUPACmethyl 2-[4-[[2-butyl-3-[(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetate
SMILESCCCCc1nc2ccc(Cc3ccc(OC(C(=O)OC)c4ccccc4)cc3)cc2n1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H35N3O5S/c1-4-5-11-32-35-30-21-16-26(23-31(30)37(32)36-43(39,40)29-19-12-24(2)13-20-29)22-25-14-17-28(18-15-25)42-33(34(38)41-3)27-9-7-6-8-10-27/h6-10,12-21,23,33,36H,4-5,11,22H2,1-3H3
InChIKeyCQFCXWAZSFXWPX-UHFFFAOYSA-N
MW597.74 g/mol
LogP6.50
Rot. Bonds12

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

methyl 2-[4-[[2-butyl-3-[(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetate (PubChem CID 22407549) has the molecular formula C34H35N3O5S and a molecular weight of 597.74 g/mol. Its IUPAC name is methyl 2-[4-[[2-butyl-3-[(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-butyl-3-[(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetate
PubChem CID22407549
Molecular FormulaC34H35N3O5S
Molecular Weight597.74 g/mol
Exact Mass597.23
IUPAC Namemethyl 2-[4-[[2-butyl-3-[(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetate
SMILESCCCCc1nc2ccc(Cc3ccc(OC(C(=O)OC)c4ccccc4)cc3)cc2n1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C34H35N3O5S/c1-4-5-11-32-35-30-21-16-26(23-31(30)37(32)36-43(39,40)29-19-12-24(2)13-20-29)22-25-14-17-28(18-15-25)42-33(34(38)41-3)27-9-7-6-8-10-27/h6-10,12-21,23,33,36H,4-5,11,22H2,1-3H3
InChIKeyCQFCXWAZSFXWPX-UHFFFAOYSA-N
XLogP6.50
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.74
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate
CID 54146993
2-[4-[[2-butyl-3-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetic acid
CID 22407344
methyl 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-phenylacetate
CID 15291262
ethyl 2-[4-[[2-butyl-6-(propanoylamino)benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate
CID 22407466
ethyl 2-(4-methylphenoxy)-2-phenylacetate
CID 103601098
methyl 2-(2-tert-butylquinolin-6-yl)oxy-2-phenylacetate
CID 20709631
methyl 2-[4-[(3-butyl-5-phenyl-1,2,4-triazol-4-yl)methyl]-2-propylphenoxy]-2-phenylacetate
CID 19802764
2-[4-[(2-butyl-6-methylsulfonyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 19781930
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-methylsulfonylbenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756150
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-butyl-3-[(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetate?
The IUPAC name of methyl 2-[4-[[2-butyl-3-[(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetate (CID 22407549) is methyl 2-[4-[[2-butyl-3-[(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetate.
What is the SMILES notation for methyl 2-[4-[[2-butyl-3-[(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetate?
The canonical SMILES for methyl 2-[4-[[2-butyl-3-[(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetate is CCCCc1nc2ccc(Cc3ccc(OC(C(=O)OC)c4ccccc4)cc3)cc2n1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[4-[[2-butyl-3-[(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetate?
The InChIKey is CQFCXWAZSFXWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O5S/c1-4-5-11-32-35-30-21-16-26(23-31(30)37(32)36-43(39,40)29-19-12-24(2)13-20-29)22-25-14-17-28(18-15-25)42-33(34(38)41-3)27-9-7-6-8-10-27/h6-10,12-21,23,33,36H,4-5,11,22H2,1-3H3.
What are the key properties of methyl 2-[4-[[2-butyl-3-[(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetate?
methyl 2-[4-[[2-butyl-3-[(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetate has a molecular weight of 597.74 g/mol, XLogP of 6.50, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-butyl-3-[(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetate is sourced from PubChem (CID 22407549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).