methyl 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate

C34H35N3O5S — CID 54146993

IUPACmethyl 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate
SMILESCCCCc1nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2n1Cc1ccc(OC(C(=O)OC)c2ccccc2)cc1
InChIInChI=1S/C34H35N3O5S/c1-4-5-11-32-35-30-21-16-27(36-43(39,40)29-19-12-24(2)13-20-29)22-31(30)37(32)23-25-14-17-28(18-15-25)42-33(34(38)41-3)26-9-7-6-8-10-26/h6-10,12-22,33,36H,4-5,11,23H2,1-3H3
InChIKeyOFBQWENECQDZDF-UHFFFAOYSA-N
MW597.74 g/mol
LogP6.83
Rot. Bonds12

About methyl 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate

methyl 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate (PubChem CID 54146993) has the molecular formula C34H35N3O5S and a molecular weight of 597.74 g/mol. Its IUPAC name is methyl 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate
PubChem CID54146993
Molecular FormulaC34H35N3O5S
Molecular Weight597.74 g/mol
Exact Mass597.23
IUPAC Namemethyl 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate
SMILESCCCCc1nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2n1Cc1ccc(OC(C(=O)OC)c2ccccc2)cc1
InChIInChI=1S/C34H35N3O5S/c1-4-5-11-32-35-30-21-16-27(36-43(39,40)29-19-12-24(2)13-20-29)22-31(30)37(32)23-25-14-17-28(18-15-25)42-33(34(38)41-3)26-9-7-6-8-10-26/h6-10,12-22,33,36H,4-5,11,23H2,1-3H3
InChIKeyOFBQWENECQDZDF-UHFFFAOYSA-N
XLogP6.83
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 ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate 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
ethyl 2-[4-[[2-butyl-6-(propanoylamino)benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate
CID 22407466
methyl 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-phenylacetate
CID 15291262
2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylmethylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 21479243
2-[4-[[2-butyl-3-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-5-yl]methyl]phenoxy]-2-phenylacetic acid
CID 22407344
2-[4-[[2-butyl-6-(2-oxobutylamino)benzimidazol-1-yl]methyl]phenoxy]-4-methylpentanoic acid
CID 54024730
[2-[4-[(2-butyl-6-methylsulfonylbenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756150
N-(benzenesulfonyl)-4-[(2-butylbenzimidazol-1-yl)methyl]benzamide
CID 19806374
2-[4-[[2-butyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15661929
[2-[4-[[2-butyl-6-(phenylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] N-methylsulfonylcarbamate
CID 67756255
[2-[4-[[2-butyl-6-[[2-(butylamino)-2-oxoethyl]amino]benzimidazol-1-yl]methyl]phenyl]phenyl] N-(benzenesulfonyl)carbamate
CID 67756950
1-[2-butyl-3-[(4-phenylphenyl)methyl]benzimidazol-5-yl]-3-cyclohexylurea
CID 141066782

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate?
The IUPAC name of methyl 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate (CID 54146993) is methyl 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate.
What is the SMILES notation for methyl 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate?
The canonical SMILES for methyl 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate is CCCCc1nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2n1Cc1ccc(OC(C(=O)OC)c2ccccc2)cc1.
What is the InChIKey of methyl 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate?
The InChIKey is OFBQWENECQDZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O5S/c1-4-5-11-32-35-30-21-16-27(36-43(39,40)29-19-12-24(2)13-20-29)22-31(30)37(32)23-25-14-17-28(18-15-25)42-33(34(38)41-3)26-9-7-6-8-10-26/h6-10,12-22,33,36H,4-5,11,23H2,1-3H3.
What are the key properties of methyl 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate?
methyl 2-[4-[[2-butyl-6-[(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate has a molecular weight of 597.74 g/mol, XLogP of 6.83, 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-6-[(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate is sourced from PubChem (CID 54146993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).