ethyl 4-(N-[2-[(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonylanilino)butanoate

C28H28N4O4S — CID 23302243

IUPACethyl 4-(N-[2-[(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonylanilino)butanoate
SMILESCCOC(=O)CCCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)nc(Cc1ccc(C#N)cc1)n2C
InChIInChI=1S/C28H28N4O4S/c1-3-36-28(33)10-7-17-32(23-8-5-4-6-9-23)37(34,35)24-15-16-26-25(19-24)30-27(31(26)2)18-21-11-13-22(20-29)14-12-21/h4-6,8-9,11-16,19H,3,7,10,17-18H2,1-2H3
InChIKeyPIKYTTFMRSICRJ-UHFFFAOYSA-N
MW516.62 g/mol
LogP4.57
Rot. Bonds10

About ethyl 4-(N-[2-[(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonylanilino)butanoate

ethyl 4-(N-[2-[(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonylanilino)butanoate (PubChem CID 23302243) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is ethyl 4-(N-[2-[(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonylanilino)butanoate.

Molecular Properties

Compound Nameethyl 4-(N-[2-[(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonylanilino)butanoate
PubChem CID23302243
Molecular FormulaC28H28N4O4S
Molecular Weight516.62 g/mol
Exact Mass516.18
IUPAC Nameethyl 4-(N-[2-[(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonylanilino)butanoate
SMILESCCOC(=O)CCCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)nc(Cc1ccc(C#N)cc1)n2C
InChIInChI=1S/C28H28N4O4S/c1-3-36-28(33)10-7-17-32(23-8-5-4-6-9-23)37(34,35)24-15-16-26-25(19-24)30-27(31(26)2)18-21-11-13-22(20-29)14-12-21/h4-6,8-9,11-16,19H,3,7,10,17-18H2,1-2H3
InChIKeyPIKYTTFMRSICRJ-UHFFFAOYSA-N
XLogP4.57
TPSA105.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[5-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]-2-[(4-cyanophenyl)methyl]benzimidazol-1-yl]propanoate
CID 54504423
N-[(4-cyanophenyl)methyl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-propylpropanamide
CID 55595289
ethyl 3-(N-[2-[(4-cyanophenoxy)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate
CID 18412642
ethyl 3-(N-[2-[(4-cyano-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate
CID 18412672
N-[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-[2-(diethylamino)ethyl]benzenesulfonamide
CID 22621836
ethyl 3-[[2-[(4-carbamimidoylphenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonyl-ethylamino]propanoate;hydrochloride
CID 23302682
2-[benzenesulfonyl-[2-[(4-cyanophenyl)methyl]-1-[2-(dimethylamino)ethyl]benzimidazol-5-yl]amino]acetamide
CID 23302778
ethyl 3-(N-[2-[(4-cyanophenyl)methylsulfanyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate
CID 18412288
N-[2-[(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]-N-cyclopentylmethanesulfonamide
CID 23302680
N-[2-[(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]-N-(naphthalen-1-ylmethyl)methanesulfonamide
CID 23302225
2-[(4-fluorophenyl)methyl]-1-methylbenzimidazole-5-carbonitrile
CID 65035576
ethyl 2-[5-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;dihydrochloride
CID 23302859

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(N-[2-[(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonylanilino)butanoate?
The IUPAC name of ethyl 4-(N-[2-[(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonylanilino)butanoate (CID 23302243) is ethyl 4-(N-[2-[(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonylanilino)butanoate.
What is the SMILES notation for ethyl 4-(N-[2-[(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonylanilino)butanoate?
The canonical SMILES for ethyl 4-(N-[2-[(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonylanilino)butanoate is CCOC(=O)CCCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)nc(Cc1ccc(C#N)cc1)n2C.
What is the InChIKey of ethyl 4-(N-[2-[(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonylanilino)butanoate?
The InChIKey is PIKYTTFMRSICRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4S/c1-3-36-28(33)10-7-17-32(23-8-5-4-6-9-23)37(34,35)24-15-16-26-25(19-24)30-27(31(26)2)18-21-11-13-22(20-29)14-12-21/h4-6,8-9,11-16,19H,3,7,10,17-18H2,1-2H3.
What are the key properties of ethyl 4-(N-[2-[(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonylanilino)butanoate?
ethyl 4-(N-[2-[(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonylanilino)butanoate has a molecular weight of 516.62 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(N-[2-[(4-cyanophenyl)methyl]-1-methylbenzimidazol-5-yl]sulfonylanilino)butanoate is sourced from PubChem (CID 23302243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).