[2-[[5-(diethylsulfamoyl)-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate

C25H31N3O5S2 — CID 46098003

IUPAC[2-[[5-(diethylsulfamoyl)-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1ccccc1OC(C)=O)n2CC1CCCO1
InChIInChI=1S/C25H31N3O5S2/c1-4-27(5-2)35(30,31)21-12-13-23-22(15-21)26-25(28(23)16-20-10-8-14-32-20)34-17-19-9-6-7-11-24(19)33-18(3)29/h6-7,9,11-13,15,20H,4-5,8,10,14,16-17H2,1-3H3
InChIKeyYHYUQQCCWBRHJZ-UHFFFAOYSA-N
MW517.67 g/mol
LogP4.46
Rot. Bonds10

About [2-[[5-(diethylsulfamoyl)-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate

[2-[[5-(diethylsulfamoyl)-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate (PubChem CID 46098003) has the molecular formula C25H31N3O5S2 and a molecular weight of 517.67 g/mol. Its IUPAC name is [2-[[5-(diethylsulfamoyl)-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[[5-(diethylsulfamoyl)-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate
PubChem CID46098003
Molecular FormulaC25H31N3O5S2
Molecular Weight517.67 g/mol
Exact Mass517.17
IUPAC Name[2-[[5-(diethylsulfamoyl)-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1ccccc1OC(C)=O)n2CC1CCCO1
InChIInChI=1S/C25H31N3O5S2/c1-4-27(5-2)35(30,31)21-12-13-23-22(15-21)26-25(28(23)16-20-10-8-14-32-20)34-17-19-9-6-7-11-24(19)33-18(3)29/h6-7,9,11-13,15,20H,4-5,8,10,14,16-17H2,1-3H3
InChIKeyYHYUQQCCWBRHJZ-UHFFFAOYSA-N
XLogP4.46
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
[2-[[5-(diethylsulfamoyl)-1-(furan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate
CID 46098009
N,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 98394549
N,N-diethyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 46098001
2-[(4-ethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide
CID 46098014
[2-[[1-(cyclopropylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl]sulfanylmethyl]phenyl] acetate
CID 46097818
N,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide
CID 92818845
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole-5-sulfonamide
CID 98335001
N,N-diethyl-1-(oxolan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide
CID 46097891
2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-N,N-diethyl-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide
CID 46097892
methyl 3-methoxy-4-[[5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]benzoate
CID 98404879

Frequently Asked Questions

What is the IUPAC name of [2-[[5-(diethylsulfamoyl)-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate?
The IUPAC name of [2-[[5-(diethylsulfamoyl)-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate (CID 46098003) is [2-[[5-(diethylsulfamoyl)-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate.
What is the SMILES notation for [2-[[5-(diethylsulfamoyl)-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate?
The canonical SMILES for [2-[[5-(diethylsulfamoyl)-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate is CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1ccccc1OC(C)=O)n2CC1CCCO1.
What is the InChIKey of [2-[[5-(diethylsulfamoyl)-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate?
The InChIKey is YHYUQQCCWBRHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S2/c1-4-27(5-2)35(30,31)21-12-13-23-22(15-21)26-25(28(23)16-20-10-8-14-32-20)34-17-19-9-6-7-11-24(19)33-18(3)29/h6-7,9,11-13,15,20H,4-5,8,10,14,16-17H2,1-3H3.
What are the key properties of [2-[[5-(diethylsulfamoyl)-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate?
[2-[[5-(diethylsulfamoyl)-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate has a molecular weight of 517.67 g/mol, XLogP of 4.46, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-(diethylsulfamoyl)-1-(oxolan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate is sourced from PubChem (CID 46098003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).