2-[2-(2-acetylphenoxy)ethylsulfanyl]-N,N,1-triethylbenzimidazole-5-sulfonamide

C23H29N3O4S2 — CID 16544139

IUPAC2-[2-(2-acetylphenoxy)ethylsulfanyl]-N,N,1-triethylbenzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCCOc1ccccc1C(C)=O)n2CC
InChIInChI=1S/C23H29N3O4S2/c1-5-25(6-2)32(28,29)18-12-13-21-20(16-18)24-23(26(21)7-3)31-15-14-30-22-11-9-8-10-19(22)17(4)27/h8-13,16H,5-7,14-15H2,1-4H3
InChIKeyMNLHBGPWBFGWLV-UHFFFAOYSA-N
MW475.64 g/mol
LogP4.46
Rot. Bonds11

About 2-[2-(2-acetylphenoxy)ethylsulfanyl]-N,N,1-triethylbenzimidazole-5-sulfonamide

2-[2-(2-acetylphenoxy)ethylsulfanyl]-N,N,1-triethylbenzimidazole-5-sulfonamide (PubChem CID 16544139) has the molecular formula C23H29N3O4S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 2-[2-(2-acetylphenoxy)ethylsulfanyl]-N,N,1-triethylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[2-(2-acetylphenoxy)ethylsulfanyl]-N,N,1-triethylbenzimidazole-5-sulfonamide
PubChem CID16544139
Molecular FormulaC23H29N3O4S2
Molecular Weight475.64 g/mol
Exact Mass475.16
IUPAC Name2-[2-(2-acetylphenoxy)ethylsulfanyl]-N,N,1-triethylbenzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCCOc1ccccc1C(C)=O)n2CC
InChIInChI=1S/C23H29N3O4S2/c1-5-25(6-2)32(28,29)18-12-13-21-20(16-18)24-23(26(21)7-3)31-15-14-30-22-11-9-8-10-19(22)17(4)27/h8-13,16H,5-7,14-15H2,1-4H3
InChIKeyMNLHBGPWBFGWLV-UHFFFAOYSA-N
XLogP4.46
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 40589321
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 4816472
1-[2-[2-(1-methylbenzimidazol-2-yl)sulfanylethoxy]phenyl]ethanone
CID 112774459
N,N,1-triethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylbenzimidazole-5-sulfonamide
CID 3948644
N-benzyl-N-tert-butyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylacetamide
CID 16544116
N,N,1-triethyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 16544112
2-[(2-acetylphenoxy)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 112819009
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-(2-phenylphenyl)acetamide
CID 4663274
methyl 2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylpropanoate
CID 42971502
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 26502134
[2-[[5-(diethylsulfamoyl)-1-(furan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate
CID 46098009
3-[2-(2-acetylphenoxy)ethylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 60626330

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-acetylphenoxy)ethylsulfanyl]-N,N,1-triethylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[2-(2-acetylphenoxy)ethylsulfanyl]-N,N,1-triethylbenzimidazole-5-sulfonamide (CID 16544139) is 2-[2-(2-acetylphenoxy)ethylsulfanyl]-N,N,1-triethylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[2-(2-acetylphenoxy)ethylsulfanyl]-N,N,1-triethylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[2-(2-acetylphenoxy)ethylsulfanyl]-N,N,1-triethylbenzimidazole-5-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCCOc1ccccc1C(C)=O)n2CC.
What is the InChIKey of 2-[2-(2-acetylphenoxy)ethylsulfanyl]-N,N,1-triethylbenzimidazole-5-sulfonamide?
The InChIKey is MNLHBGPWBFGWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S2/c1-5-25(6-2)32(28,29)18-12-13-21-20(16-18)24-23(26(21)7-3)31-15-14-30-22-11-9-8-10-19(22)17(4)27/h8-13,16H,5-7,14-15H2,1-4H3.
What are the key properties of 2-[2-(2-acetylphenoxy)ethylsulfanyl]-N,N,1-triethylbenzimidazole-5-sulfonamide?
2-[2-(2-acetylphenoxy)ethylsulfanyl]-N,N,1-triethylbenzimidazole-5-sulfonamide has a molecular weight of 475.64 g/mol, XLogP of 4.46, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-acetylphenoxy)ethylsulfanyl]-N,N,1-triethylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 16544139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).