[2-[[5-(diethylsulfamoyl)-1-(furan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate

C25H27N3O5S2 — CID 46098009

IUPAC[2-[[5-(diethylsulfamoyl)-1-(furan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1ccccc1OC(C)=O)n2Cc1ccco1
InChIInChI=1S/C25H27N3O5S2/c1-4-27(5-2)35(30,31)21-12-13-23-22(15-21)26-25(28(23)16-20-10-8-14-32-20)34-17-19-9-6-7-11-24(19)33-18(3)29/h6-15H,4-5,16-17H2,1-3H3
InChIKeySOEISQUXKVSNKG-UHFFFAOYSA-N
MW513.64 g/mol
LogP4.93
Rot. Bonds10

About [2-[[5-(diethylsulfamoyl)-1-(furan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate

[2-[[5-(diethylsulfamoyl)-1-(furan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate (PubChem CID 46098009) has the molecular formula C25H27N3O5S2 and a molecular weight of 513.64 g/mol. Its IUPAC name is [2-[[5-(diethylsulfamoyl)-1-(furan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[[5-(diethylsulfamoyl)-1-(furan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate
PubChem CID46098009
Molecular FormulaC25H27N3O5S2
Molecular Weight513.64 g/mol
Exact Mass513.14
IUPAC Name[2-[[5-(diethylsulfamoyl)-1-(furan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1ccccc1OC(C)=O)n2Cc1ccco1
InChIInChI=1S/C25H27N3O5S2/c1-4-27(5-2)35(30,31)21-12-13-23-22(15-21)26-25(28(23)16-20-10-8-14-32-20)34-17-19-9-6-7-11-24(19)33-18(3)29/h6-15H,4-5,16-17H2,1-3H3
InChIKeySOEISQUXKVSNKG-UHFFFAOYSA-N
XLogP4.93
TPSA94.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-[[5-(diethylsulfamoyl)-1-(furan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate 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

N,N-diethyl-1-(furan-2-ylmethyl)-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 46097905
2-[(2,5-dimethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(furan-2-ylmethyl)benzimidazole-5-sulfonamide
CID 46098022
[2-[[5-(diethylsulfamoyl)-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate
CID 46098003
N,N-diethyl-1-(furan-2-ylmethyl)-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 46097930
[2-[[1-(cyclopropylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl]sulfanylmethyl]phenyl] acetate
CID 46097818
2-[2-(2-acetylphenoxy)ethylsulfanyl]-N,N,1-triethylbenzimidazole-5-sulfonamide
CID 16544139
2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide
CID 46097946
N,N,1-triethyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 17484467
N,N-diethyl-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide
CID 46097978
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 40589321
N,N-diethyl-1-[[(2S)-oxolan-2-yl]methyl]-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 92818786
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 4816472

Frequently Asked Questions

What is the IUPAC name of [2-[[5-(diethylsulfamoyl)-1-(furan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate?
The IUPAC name of [2-[[5-(diethylsulfamoyl)-1-(furan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate (CID 46098009) is [2-[[5-(diethylsulfamoyl)-1-(furan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate.
What is the SMILES notation for [2-[[5-(diethylsulfamoyl)-1-(furan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate?
The canonical SMILES for [2-[[5-(diethylsulfamoyl)-1-(furan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate is CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1ccccc1OC(C)=O)n2Cc1ccco1.
What is the InChIKey of [2-[[5-(diethylsulfamoyl)-1-(furan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate?
The InChIKey is SOEISQUXKVSNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S2/c1-4-27(5-2)35(30,31)21-12-13-23-22(15-21)26-25(28(23)16-20-10-8-14-32-20)34-17-19-9-6-7-11-24(19)33-18(3)29/h6-15H,4-5,16-17H2,1-3H3.
What are the key properties of [2-[[5-(diethylsulfamoyl)-1-(furan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate?
[2-[[5-(diethylsulfamoyl)-1-(furan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate has a molecular weight of 513.64 g/mol, XLogP of 4.93, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-(diethylsulfamoyl)-1-(furan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate is sourced from PubChem (CID 46098009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).