ethyl 3-[[4-(1-benzylbenzimidazol-2-yl)phenyl]sulfamoyl]propanoate;2,2,2-trifluoroacetic acid

C27H26F3N3O6S — CID 90040268

IUPACethyl 3-[[4-(1-benzylbenzimidazol-2-yl)phenyl]sulfamoyl]propanoate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)CCS(=O)(=O)Nc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25N3O4S.C2HF3O2/c1-2-32-24(29)16-17-33(30,31)27-21-14-12-20(13-15-21)25-26-22-10-6-7-11-23(22)28(25)18-19-8-4-3-5-9-19;3-2(4,5)1(6)7/h3-15,27H,2,16-18H2,1H3;(H,6,7)
InChIKeyKQOBKOKDCJQDKE-UHFFFAOYSA-N
MW577.58 g/mol
LogP5.08
Rot. Bonds9

About ethyl 3-[[4-(1-benzylbenzimidazol-2-yl)phenyl]sulfamoyl]propanoate;2,2,2-trifluoroacetic acid

ethyl 3-[[4-(1-benzylbenzimidazol-2-yl)phenyl]sulfamoyl]propanoate;2,2,2-trifluoroacetic acid (PubChem CID 90040268) has the molecular formula C27H26F3N3O6S and a molecular weight of 577.58 g/mol. Its IUPAC name is ethyl 3-[[4-(1-benzylbenzimidazol-2-yl)phenyl]sulfamoyl]propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 3-[[4-(1-benzylbenzimidazol-2-yl)phenyl]sulfamoyl]propanoate;2,2,2-trifluoroacetic acid
PubChem CID90040268
Molecular FormulaC27H26F3N3O6S
Molecular Weight577.58 g/mol
Exact Mass577.15
IUPAC Nameethyl 3-[[4-(1-benzylbenzimidazol-2-yl)phenyl]sulfamoyl]propanoate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)CCS(=O)(=O)Nc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25N3O4S.C2HF3O2/c1-2-32-24(29)16-17-33(30,31)27-21-14-12-20(13-15-21)25-26-22-10-6-7-11-23(22)28(25)18-19-8-4-3-5-9-19;3-2(4,5)1(6)7/h3-15,27H,2,16-18H2,1H3;(H,6,7)
InChIKeyKQOBKOKDCJQDKE-UHFFFAOYSA-N
XLogP5.08
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.58
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[4-(1-benzylbenzimidazol-2-yl)phenyl]sulfamoyl]propanoate;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[2-(4-tert-butylphenyl)benzimidazol-1-yl]propanoate
CID 84571450
ethyl 4-(2-phenylbenzimidazol-1-yl)butanoate
CID 155778333
N-[3-(1-benzylbenzimidazol-2-yl)phenyl]-2-phenylethanesulfonamide
CID 90040778
[4-(1-benzylbenzimidazol-2-yl)phenyl] N-phenylcarbamate
CID 110494131
N-[3-(1-benzylbenzimidazol-2-yl)phenyl]-1-phenylmethanesulfonamide
CID 90040381
1-benzyl-2-(4-fluorophenyl)benzimidazole
CID 19243195
[4-(1-benzylbenzimidazol-2-yl)phenyl] 4-ethoxybenzenesulfonate
CID 110504371
[4-(1-benzylbenzimidazol-2-yl)phenyl]methanol
CID 90040837
[4-(1-benzylbenzimidazol-2-yl)phenyl] 2-(4-methoxyphenyl)acetate
CID 110494122
N-[4-(1-benzylbenzimidazol-2-yl)phenyl]-1,1-dioxothiolane-3-sulfonamide
CID 123858661
4-(1-benzylbenzimidazol-2-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 90040034
ethyl 5-(phenylsulfamoyl)pentanoate
CID 20780460

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(1-benzylbenzimidazol-2-yl)phenyl]sulfamoyl]propanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 3-[[4-(1-benzylbenzimidazol-2-yl)phenyl]sulfamoyl]propanoate;2,2,2-trifluoroacetic acid (CID 90040268) is ethyl 3-[[4-(1-benzylbenzimidazol-2-yl)phenyl]sulfamoyl]propanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 3-[[4-(1-benzylbenzimidazol-2-yl)phenyl]sulfamoyl]propanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 3-[[4-(1-benzylbenzimidazol-2-yl)phenyl]sulfamoyl]propanoate;2,2,2-trifluoroacetic acid is CCOC(=O)CCS(=O)(=O)Nc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 3-[[4-(1-benzylbenzimidazol-2-yl)phenyl]sulfamoyl]propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is KQOBKOKDCJQDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S.C2HF3O2/c1-2-32-24(29)16-17-33(30,31)27-21-14-12-20(13-15-21)25-26-22-10-6-7-11-23(22)28(25)18-19-8-4-3-5-9-19;3-2(4,5)1(6)7/h3-15,27H,2,16-18H2,1H3;(H,6,7).
What are the key properties of ethyl 3-[[4-(1-benzylbenzimidazol-2-yl)phenyl]sulfamoyl]propanoate;2,2,2-trifluoroacetic acid?
ethyl 3-[[4-(1-benzylbenzimidazol-2-yl)phenyl]sulfamoyl]propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 577.58 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(1-benzylbenzimidazol-2-yl)phenyl]sulfamoyl]propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90040268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).