N,N-diethyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide

C26H35N3O3S2 — CID 46098001

IUPACN,N-diethyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1c(C)cc(C)cc1C)n2CC1CCCO1
InChIInChI=1S/C26H35N3O3S2/c1-6-28(7-2)34(30,31)22-10-11-25-24(15-22)27-26(29(25)16-21-9-8-12-32-21)33-17-23-19(4)13-18(3)14-20(23)5/h10-11,13-15,21H,6-9,12,16-17H2,1-5H3
InChIKeyICXOZINITISXJU-UHFFFAOYSA-N
MW501.72 g/mol
LogP5.46
Rot. Bonds9

About N,N-diethyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide

N,N-diethyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide (PubChem CID 46098001) has the molecular formula C26H35N3O3S2 and a molecular weight of 501.72 g/mol. Its IUPAC name is N,N-diethyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide
PubChem CID46098001
Molecular FormulaC26H35N3O3S2
Molecular Weight501.72 g/mol
Exact Mass501.21
IUPAC NameN,N-diethyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1c(C)cc(C)cc1C)n2CC1CCCO1
InChIInChI=1S/C26H35N3O3S2/c1-6-28(7-2)34(30,31)22-10-11-25-24(15-22)27-26(29(25)16-21-9-8-12-32-21)33-17-23-19(4)13-18(3)14-20(23)5/h10-11,13-15,21H,6-9,12,16-17H2,1-5H3
InChIKeyICXOZINITISXJU-UHFFFAOYSA-N
XLogP5.46
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.72
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-N,N-diethyl-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide
CID 46097892
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-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 98394549
N,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide
CID 92818845
2-[(4-ethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide
CID 46098014
N,N-diethyl-1-(oxolan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide
CID 46097891
[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
1-(oxolan-2-ylmethyl)-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096059
1-[[(2S)-oxolan-2-yl]methyl]-2-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 98394369

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide?
The IUPAC name of N,N-diethyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide (CID 46098001) is N,N-diethyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide.
What is the SMILES notation for N,N-diethyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide?
The canonical SMILES for N,N-diethyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1c(C)cc(C)cc1C)n2CC1CCCO1.
What is the InChIKey of N,N-diethyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide?
The InChIKey is ICXOZINITISXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3S2/c1-6-28(7-2)34(30,31)22-10-11-25-24(15-22)27-26(29(25)16-21-9-8-12-32-21)33-17-23-19(4)13-18(3)14-20(23)5/h10-11,13-15,21H,6-9,12,16-17H2,1-5H3.
What are the key properties of N,N-diethyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide?
N,N-diethyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide has a molecular weight of 501.72 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide is sourced from PubChem (CID 46098001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).