2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-ethylbenzimidazole-5-sulfonamide

C19H23N3O4S2 — CID 7481485

IUPAC2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-ethylbenzimidazole-5-sulfonamide
SMILESCCOc1ccc(OCCSc2nc3cc(S(N)(=O)=O)ccc3n2CC)cc1
InChIInChI=1S/C19H23N3O4S2/c1-3-22-18-10-9-16(28(20,23)24)13-17(18)21-19(22)27-12-11-26-15-7-5-14(6-8-15)25-4-2/h5-10,13H,3-4,11-12H2,1-2H3,(H2,20,23,24)
InChIKeyWFHDTIPAZVGDOY-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.27
Rot. Bonds9

About 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-ethylbenzimidazole-5-sulfonamide

2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-ethylbenzimidazole-5-sulfonamide (PubChem CID 7481485) has the molecular formula C19H23N3O4S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-ethylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-ethylbenzimidazole-5-sulfonamide
PubChem CID7481485
Molecular FormulaC19H23N3O4S2
Molecular Weight421.54 g/mol
Exact Mass421.11
IUPAC Name2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-ethylbenzimidazole-5-sulfonamide
SMILESCCOc1ccc(OCCSc2nc3cc(S(N)(=O)=O)ccc3n2CC)cc1
InChIInChI=1S/C19H23N3O4S2/c1-3-22-18-10-9-16(28(20,23)24)13-17(18)21-19(22)27-12-11-26-15-7-5-14(6-8-15)25-4-2/h5-10,13H,3-4,11-12H2,1-2H3,(H2,20,23,24)
InChIKeyWFHDTIPAZVGDOY-UHFFFAOYSA-N
XLogP3.27
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 30798711
butyl 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetate
CID 7488126
ethyl 1-ethyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazole-5-carboxylate
CID 7845699
1-ethyl-2-(naphthalen-1-ylmethylsulfanyl)benzimidazole-5-sulfonamide
CID 7481486
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-propylacetamide
CID 7488097
1-ethyl-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 7599106
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 7480908
2-[[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 16567256
2-[2-(2-acetylphenoxy)ethylsulfanyl]-N,N,1-triethylbenzimidazole-5-sulfonamide
CID 16544139
1-ethyl-2-[(3S,5R)-5-methyl-2-oxooxolan-3-yl]sulfanylbenzimidazole-5-sulfonamide
CID 25405502
N-(5-bromo-2-pyridinyl)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
CID 36610817
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 16556685

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-ethylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-ethylbenzimidazole-5-sulfonamide (CID 7481485) is 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-ethylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-ethylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-ethylbenzimidazole-5-sulfonamide is CCOc1ccc(OCCSc2nc3cc(S(N)(=O)=O)ccc3n2CC)cc1.
What is the InChIKey of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-ethylbenzimidazole-5-sulfonamide?
The InChIKey is WFHDTIPAZVGDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S2/c1-3-22-18-10-9-16(28(20,23)24)13-17(18)21-19(22)27-12-11-26-15-7-5-14(6-8-15)25-4-2/h5-10,13H,3-4,11-12H2,1-2H3,(H2,20,23,24).
What are the key properties of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-ethylbenzimidazole-5-sulfonamide?
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-ethylbenzimidazole-5-sulfonamide has a molecular weight of 421.54 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-ethylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 7481485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).