2-[(2,5-dimethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(furan-2-ylmethyl)benzimidazole-5-sulfonamide

C25H29N3O5S2 — CID 46098022

IUPAC2-[(2,5-dimethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(furan-2-ylmethyl)benzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1cc(OC)ccc1OC)n2Cc1ccco1
InChIInChI=1S/C25H29N3O5S2/c1-5-27(6-2)35(29,30)21-10-11-23-22(15-21)26-25(28(23)16-20-8-7-13-33-20)34-17-18-14-19(31-3)9-12-24(18)32-4/h7-15H,5-6,16-17H2,1-4H3
InChIKeyKKIMZASIAZQJSE-UHFFFAOYSA-N
MW515.66 g/mol
LogP5.02
Rot. Bonds11

About 2-[(2,5-dimethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(furan-2-ylmethyl)benzimidazole-5-sulfonamide

2-[(2,5-dimethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(furan-2-ylmethyl)benzimidazole-5-sulfonamide (PubChem CID 46098022) has the molecular formula C25H29N3O5S2 and a molecular weight of 515.66 g/mol. Its IUPAC name is 2-[(2,5-dimethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(furan-2-ylmethyl)benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[(2,5-dimethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(furan-2-ylmethyl)benzimidazole-5-sulfonamide
PubChem CID46098022
Molecular FormulaC25H29N3O5S2
Molecular Weight515.66 g/mol
Exact Mass515.15
IUPAC Name2-[(2,5-dimethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(furan-2-ylmethyl)benzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1cc(OC)ccc1OC)n2Cc1ccco1
InChIInChI=1S/C25H29N3O5S2/c1-5-27(6-2)35(29,30)21-10-11-23-22(15-21)26-25(28(23)16-20-8-7-13-33-20)34-17-18-14-19(31-3)9-12-24(18)32-4/h7-15H,5-6,16-17H2,1-4H3
InChIKeyKKIMZASIAZQJSE-UHFFFAOYSA-N
XLogP5.02
TPSA86.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.66
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(2,5-dimethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(furan-2-ylmethyl)benzimidazole-5-sulfonamide with MolForge

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Related Compounds

N,N-diethyl-1-(furan-2-ylmethyl)-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 46097905
[2-[[5-(diethylsulfamoyl)-1-(furan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate
CID 46098009
N,N-diethyl-1-(furan-2-ylmethyl)-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 46097930
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide
CID 4676306
1-ethyl-2-[(2-methoxy-5-methylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 7599106
3-[[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]-4-methoxybenzaldehyde
CID 19582578
N,N,1-triethyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 17484467
[2-[[5-(diethylsulfamoyl)-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate
CID 46098003
2-[(4-ethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide
CID 46098014
N,N-diethyl-1-[[(2S)-oxolan-2-yl]methyl]-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 92818786
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 30798737
N,N-diethyl-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide
CID 46097978

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(furan-2-ylmethyl)benzimidazole-5-sulfonamide?
The IUPAC name of 2-[(2,5-dimethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(furan-2-ylmethyl)benzimidazole-5-sulfonamide (CID 46098022) is 2-[(2,5-dimethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(furan-2-ylmethyl)benzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[(2,5-dimethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(furan-2-ylmethyl)benzimidazole-5-sulfonamide?
The canonical SMILES for 2-[(2,5-dimethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(furan-2-ylmethyl)benzimidazole-5-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1cc(OC)ccc1OC)n2Cc1ccco1.
What is the InChIKey of 2-[(2,5-dimethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(furan-2-ylmethyl)benzimidazole-5-sulfonamide?
The InChIKey is KKIMZASIAZQJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S2/c1-5-27(6-2)35(29,30)21-10-11-23-22(15-21)26-25(28(23)16-20-8-7-13-33-20)34-17-18-14-19(31-3)9-12-24(18)32-4/h7-15H,5-6,16-17H2,1-4H3.
What are the key properties of 2-[(2,5-dimethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(furan-2-ylmethyl)benzimidazole-5-sulfonamide?
2-[(2,5-dimethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(furan-2-ylmethyl)benzimidazole-5-sulfonamide has a molecular weight of 515.66 g/mol, XLogP of 5.02, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(furan-2-ylmethyl)benzimidazole-5-sulfonamide is sourced from PubChem (CID 46098022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).