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

C20H25N3O4S2 — CID 30798711

IUPAC2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(SCCOc2ccc(OCC)cc2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H25N3O4S2/c1-3-11-23-19-10-9-17(29(21,24)25)14-18(19)22-20(23)28-13-12-27-16-7-5-15(6-8-16)26-4-2/h5-10,14H,3-4,11-13H2,1-2H3,(H2,21,24,25)
InChIKeyMKMPQZLWALCIHI-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.66
Rot. Bonds10

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

2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-propylbenzimidazole-5-sulfonamide (PubChem CID 30798711) has the molecular formula C20H25N3O4S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-propylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
PubChem CID30798711
Molecular FormulaC20H25N3O4S2
Molecular Weight435.57 g/mol
Exact Mass435.13
IUPAC Name2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(SCCOc2ccc(OCC)cc2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H25N3O4S2/c1-3-11-23-19-10-9-17(29(21,24)25)14-18(19)22-20(23)28-13-12-27-16-7-5-15(6-8-16)26-4-2/h5-10,14H,3-4,11-13H2,1-2H3,(H2,21,24,25)
InChIKeyMKMPQZLWALCIHI-UHFFFAOYSA-N
XLogP3.66
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.66
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-propylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-propylbenzimidazole-5-sulfonamide (CID 30798711) is 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-propylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-propylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-propylbenzimidazole-5-sulfonamide is CCCn1c(SCCOc2ccc(OCC)cc2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-propylbenzimidazole-5-sulfonamide?
The InChIKey is MKMPQZLWALCIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S2/c1-3-11-23-19-10-9-17(29(21,24)25)14-18(19)22-20(23)28-13-12-27-16-7-5-15(6-8-16)26-4-2/h5-10,14H,3-4,11-13H2,1-2H3,(H2,21,24,25).
What are the key properties of 2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-propylbenzimidazole-5-sulfonamide?
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-propylbenzimidazole-5-sulfonamide has a molecular weight of 435.57 g/mol, XLogP of 3.66, 10 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-propylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 30798711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).