ethyl 2-[2-[(4-cyanophenoxy)methyl]-5-[2-(dimethylamino)ethyl-methylsulfonylamino]benzimidazol-1-yl]acetate

C24H29N5O5S — CID 23296555

IUPACethyl 2-[2-[(4-cyanophenoxy)methyl]-5-[2-(dimethylamino)ethyl-methylsulfonylamino]benzimidazol-1-yl]acetate
SMILESCCOC(=O)Cn1c(COc2ccc(C#N)cc2)nc2cc(N(CCN(C)C)S(C)(=O)=O)ccc21
InChIInChI=1S/C24H29N5O5S/c1-5-33-24(30)16-28-22-11-8-19(29(35(4,31)32)13-12-27(2)3)14-21(22)26-23(28)17-34-20-9-6-18(15-25)7-10-20/h6-11,14H,5,12-13,16-17H2,1-4H3
InChIKeyIHQVYBIXHYTBIK-UHFFFAOYSA-N
MW499.59 g/mol
LogP2.38
Rot. Bonds11

About ethyl 2-[2-[(4-cyanophenoxy)methyl]-5-[2-(dimethylamino)ethyl-methylsulfonylamino]benzimidazol-1-yl]acetate

ethyl 2-[2-[(4-cyanophenoxy)methyl]-5-[2-(dimethylamino)ethyl-methylsulfonylamino]benzimidazol-1-yl]acetate (PubChem CID 23296555) has the molecular formula C24H29N5O5S and a molecular weight of 499.59 g/mol. Its IUPAC name is ethyl 2-[2-[(4-cyanophenoxy)methyl]-5-[2-(dimethylamino)ethyl-methylsulfonylamino]benzimidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-cyanophenoxy)methyl]-5-[2-(dimethylamino)ethyl-methylsulfonylamino]benzimidazol-1-yl]acetate
PubChem CID23296555
Molecular FormulaC24H29N5O5S
Molecular Weight499.59 g/mol
Exact Mass499.19
IUPAC Nameethyl 2-[2-[(4-cyanophenoxy)methyl]-5-[2-(dimethylamino)ethyl-methylsulfonylamino]benzimidazol-1-yl]acetate
SMILESCCOC(=O)Cn1c(COc2ccc(C#N)cc2)nc2cc(N(CCN(C)C)S(C)(=O)=O)ccc21
InChIInChI=1S/C24H29N5O5S/c1-5-33-24(30)16-28-22-11-8-19(29(35(4,31)32)13-12-27(2)3)14-21(22)26-23(28)17-34-20-9-6-18(15-25)7-10-20/h6-11,14H,5,12-13,16-17H2,1-4H3
InChIKeyIHQVYBIXHYTBIK-UHFFFAOYSA-N
XLogP2.38
TPSA117.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 2-[6-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenoxy)methyl]benzimidazol-1-yl]acetate
CID 23296586
ethyl 3-[5-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]-2-[(4-cyanophenyl)methyl]benzimidazol-1-yl]propanoate
CID 54504423
ethyl 3-(N-[2-[(4-cyanophenoxy)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate
CID 18412642
ethyl 2-[5-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;dihydrochloride
CID 23302859
ethyl 1-ethyl-2-[[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]methyl]benzimidazole-5-carboxylate
CID 4169666
2-[benzenesulfonyl-[2-[(4-cyanophenyl)methyl]-1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]amino]acetamide
CID 23302778
ethyl 4-(N-[2-[(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonylanilino)butanoate
CID 23302243
2-[5-isocyano-2-(phenoxymethyl)benzimidazol-1-yl]-N,N-dimethylacetamide
CID 20585779
ethyl 2-[2-[(2,5-dimethylphenoxy)methyl]benzimidazol-1-yl]acetate
CID 16998057
ethyl 3-(N-[2-[(4-cyano-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate
CID 18412672
ethyl 2-[(4-tert-butylphenoxy)methyl]-1-ethylbenzimidazole-5-carboxylate
CID 4291889
2-[5-cyano-2-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenoxy]methyl]benzimidazol-1-yl]acetic acid
CID 18536453

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-cyanophenoxy)methyl]-5-[2-(dimethylamino)ethyl-methylsulfonylamino]benzimidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-cyanophenoxy)methyl]-5-[2-(dimethylamino)ethyl-methylsulfonylamino]benzimidazol-1-yl]acetate (CID 23296555) is ethyl 2-[2-[(4-cyanophenoxy)methyl]-5-[2-(dimethylamino)ethyl-methylsulfonylamino]benzimidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-cyanophenoxy)methyl]-5-[2-(dimethylamino)ethyl-methylsulfonylamino]benzimidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-cyanophenoxy)methyl]-5-[2-(dimethylamino)ethyl-methylsulfonylamino]benzimidazol-1-yl]acetate is CCOC(=O)Cn1c(COc2ccc(C#N)cc2)nc2cc(N(CCN(C)C)S(C)(=O)=O)ccc21.
What is the InChIKey of ethyl 2-[2-[(4-cyanophenoxy)methyl]-5-[2-(dimethylamino)ethyl-methylsulfonylamino]benzimidazol-1-yl]acetate?
The InChIKey is IHQVYBIXHYTBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O5S/c1-5-33-24(30)16-28-22-11-8-19(29(35(4,31)32)13-12-27(2)3)14-21(22)26-23(28)17-34-20-9-6-18(15-25)7-10-20/h6-11,14H,5,12-13,16-17H2,1-4H3.
What are the key properties of ethyl 2-[2-[(4-cyanophenoxy)methyl]-5-[2-(dimethylamino)ethyl-methylsulfonylamino]benzimidazol-1-yl]acetate?
ethyl 2-[2-[(4-cyanophenoxy)methyl]-5-[2-(dimethylamino)ethyl-methylsulfonylamino]benzimidazol-1-yl]acetate has a molecular weight of 499.59 g/mol, XLogP of 2.38, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-cyanophenoxy)methyl]-5-[2-(dimethylamino)ethyl-methylsulfonylamino]benzimidazol-1-yl]acetate is sourced from PubChem (CID 23296555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).