ethyl 3-[5-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]-2-[(4-cyanophenyl)methyl]benzimidazol-1-yl]propanoate

C31H35N5O4S — CID 54504423

IUPACethyl 3-[5-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]-2-[(4-cyanophenyl)methyl]benzimidazol-1-yl]propanoate
SMILESCCOC(=O)CCn1c(Cc2ccc(C#N)cc2)nc2cc(N(CCCN(C)C)S(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C31H35N5O4S/c1-4-40-31(37)17-20-35-29-16-15-26(22-28(29)33-30(35)21-24-11-13-25(23-32)14-12-24)36(19-8-18-34(2)3)41(38,39)27-9-6-5-7-10-27/h5-7,9-16,22H,4,8,17-21H2,1-3H3
InChIKeyYEROIFVEBCQWTO-UHFFFAOYSA-N
MW573.72 g/mol
LogP4.60
Rot. Bonds13

About ethyl 3-[5-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]-2-[(4-cyanophenyl)methyl]benzimidazol-1-yl]propanoate

ethyl 3-[5-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]-2-[(4-cyanophenyl)methyl]benzimidazol-1-yl]propanoate (PubChem CID 54504423) has the molecular formula C31H35N5O4S and a molecular weight of 573.72 g/mol. Its IUPAC name is ethyl 3-[5-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]-2-[(4-cyanophenyl)methyl]benzimidazol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]-2-[(4-cyanophenyl)methyl]benzimidazol-1-yl]propanoate
PubChem CID54504423
Molecular FormulaC31H35N5O4S
Molecular Weight573.72 g/mol
Exact Mass573.24
IUPAC Nameethyl 3-[5-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]-2-[(4-cyanophenyl)methyl]benzimidazol-1-yl]propanoate
SMILESCCOC(=O)CCn1c(Cc2ccc(C#N)cc2)nc2cc(N(CCCN(C)C)S(=O)(=O)c3ccccc3)ccc21
InChIInChI=1S/C31H35N5O4S/c1-4-40-31(37)17-20-35-29-16-15-26(22-28(29)33-30(35)21-24-11-13-25(23-32)14-12-24)36(19-8-18-34(2)3)41(38,39)27-9-6-5-7-10-27/h5-7,9-16,22H,4,8,17-21H2,1-3H3
InChIKeyYEROIFVEBCQWTO-UHFFFAOYSA-N
XLogP4.60
TPSA108.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.72
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[5-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]-2-[(4-cyanophenyl)methyl]benzimidazol-1-yl]propanoate with MolForge

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Related Compounds

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
ethyl 2-[5-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;dihydrochloride
CID 23302859
N-[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[2-(diethylamino)ethyl]benzenesulfonamide
CID 22621836
ethyl 2-[5-[benzenesulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride
CID 23302431
ethyl 2-[2-[(4-cyanophenoxy)methyl]-5-[2-(dimethylamino)ethyl-methylsulfonylamino]benzimidazol-1-yl]acetate
CID 23296555
N-[2-[2-(4-aminophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[3-(diethylamino)propyl]benzenesulfonamide
CID 22621828
ethyl 3-(N-[2-[(4-cyano-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate
CID 18412672
ethyl 4-amino-3-[5-[benzenesulfonyl-[2-(diethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]-4-oxobutanoate;dihydrochloride
CID 139905745
ethyl 3-(N-[2-[(4-cyanophenoxy)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate
CID 18412642
N-[2-[(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]-N-(naphthalen-1-ylmethyl)methanesulfonamide
CID 23302225
N-[(4-cyanophenyl)methyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-propylpropanamide
CID 55595289

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]-2-[(4-cyanophenyl)methyl]benzimidazol-1-yl]propanoate?
The IUPAC name of ethyl 3-[5-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]-2-[(4-cyanophenyl)methyl]benzimidazol-1-yl]propanoate (CID 54504423) is ethyl 3-[5-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]-2-[(4-cyanophenyl)methyl]benzimidazol-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]-2-[(4-cyanophenyl)methyl]benzimidazol-1-yl]propanoate?
The canonical SMILES for ethyl 3-[5-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]-2-[(4-cyanophenyl)methyl]benzimidazol-1-yl]propanoate is CCOC(=O)CCn1c(Cc2ccc(C#N)cc2)nc2cc(N(CCCN(C)C)S(=O)(=O)c3ccccc3)ccc21.
What is the InChIKey of ethyl 3-[5-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]-2-[(4-cyanophenyl)methyl]benzimidazol-1-yl]propanoate?
The InChIKey is YEROIFVEBCQWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4S/c1-4-40-31(37)17-20-35-29-16-15-26(22-28(29)33-30(35)21-24-11-13-25(23-32)14-12-24)36(19-8-18-34(2)3)41(38,39)27-9-6-5-7-10-27/h5-7,9-16,22H,4,8,17-21H2,1-3H3.
What are the key properties of ethyl 3-[5-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]-2-[(4-cyanophenyl)methyl]benzimidazol-1-yl]propanoate?
ethyl 3-[5-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]-2-[(4-cyanophenyl)methyl]benzimidazol-1-yl]propanoate has a molecular weight of 573.72 g/mol, XLogP of 4.60, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]-2-[(4-cyanophenyl)methyl]benzimidazol-1-yl]propanoate is sourced from PubChem (CID 54504423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).