2-[(4-ethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide

C25H33N3O4S2 — CID 46098014

IUPAC2-[(4-ethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide
SMILESCCOc1ccc(CSc2nc3cc(S(=O)(=O)N(CC)CC)ccc3n2CC2CCCO2)cc1
InChIInChI=1S/C25H33N3O4S2/c1-4-27(5-2)34(29,30)22-13-14-24-23(16-22)26-25(28(24)17-21-8-7-15-32-21)33-18-19-9-11-20(12-10-19)31-6-3/h9-14,16,21H,4-8,15,17-18H2,1-3H3
InChIKeyGCEYMKJRNUINLE-UHFFFAOYSA-N
MW503.69 g/mol
LogP4.94
Rot. Bonds11

About 2-[(4-ethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide

2-[(4-ethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide (PubChem CID 46098014) has the molecular formula C25H33N3O4S2 and a molecular weight of 503.69 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide
PubChem CID46098014
Molecular FormulaC25H33N3O4S2
Molecular Weight503.69 g/mol
Exact Mass503.19
IUPAC Name2-[(4-ethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide
SMILESCCOc1ccc(CSc2nc3cc(S(=O)(=O)N(CC)CC)ccc3n2CC2CCCO2)cc1
InChIInChI=1S/C25H33N3O4S2/c1-4-27(5-2)34(29,30)22-13-14-24-23(16-22)26-25(28(24)17-21-8-7-15-32-21)33-18-19-9-11-20(12-10-19)31-6-3/h9-14,16,21H,4-8,15,17-18H2,1-3H3
InChIKeyGCEYMKJRNUINLE-UHFFFAOYSA-N
XLogP4.94
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.69
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide
CID 92818845
N,N-diethyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 46098001
N,N-diethyl-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide
CID 46097978
N,N-diethyl-1-[[(2S)-oxolan-2-yl]methyl]-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 92818786
N,N-diethyl-1-(oxolan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide
CID 46097891
N,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 98394549
2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-N,N-diethyl-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide
CID 46097892
[2-[[5-(diethylsulfamoyl)-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate
CID 46098003
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole-5-sulfonamide
CID 98335001
2-[(4-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096131
2-[(4-fluorophenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole
CID 129424245
4-[1-(oxolan-2-ylmethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 46097827

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide?
The IUPAC name of 2-[(4-ethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide (CID 46098014) is 2-[(4-ethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide?
The canonical SMILES for 2-[(4-ethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide is CCOc1ccc(CSc2nc3cc(S(=O)(=O)N(CC)CC)ccc3n2CC2CCCO2)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide?
The InChIKey is GCEYMKJRNUINLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S2/c1-4-27(5-2)34(29,30)22-13-14-24-23(16-22)26-25(28(24)17-21-8-7-15-32-21)33-18-19-9-11-20(12-10-19)31-6-3/h9-14,16,21H,4-8,15,17-18H2,1-3H3.
What are the key properties of 2-[(4-ethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide?
2-[(4-ethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide has a molecular weight of 503.69 g/mol, XLogP of 4.94, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide is sourced from PubChem (CID 46098014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).