N,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide

C24H28F3N3O3S2 — CID 92818845

IUPACN,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1ccc(C(F)(F)F)cc1)n2C[C@H]1CCCO1
InChIInChI=1S/C24H28F3N3O3S2/c1-3-29(4-2)35(31,32)20-11-12-22-21(14-20)28-23(30(22)15-19-6-5-13-33-19)34-16-17-7-9-18(10-8-17)24(25,26)27/h7-12,14,19H,3-6,13,15-16H2,1-2H3/t19-/m1/s1
InChIKeyONRXXSKBTCRTRA-LJQANCHMSA-N
MW527.63 g/mol
LogP5.56
Rot. Bonds9

About N,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide

N,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide (PubChem CID 92818845) has the molecular formula C24H28F3N3O3S2 and a molecular weight of 527.63 g/mol. Its IUPAC name is N,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide
PubChem CID92818845
Molecular FormulaC24H28F3N3O3S2
Molecular Weight527.63 g/mol
Exact Mass527.15
IUPAC NameN,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1ccc(C(F)(F)F)cc1)n2C[C@H]1CCCO1
InChIInChI=1S/C24H28F3N3O3S2/c1-3-29(4-2)35(31,32)20-11-12-22-21(14-20)28-23(30(22)15-19-6-5-13-33-19)34-16-17-7-9-18(10-8-17)24(25,26)27/h7-12,14,19H,3-6,13,15-16H2,1-2H3/t19-/m1/s1
InChIKeyONRXXSKBTCRTRA-LJQANCHMSA-N
XLogP5.56
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.63
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-1-(oxolan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide
CID 46097891
2-[(4-ethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide
CID 46098014
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-[(2,4,6-trimethylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 46098001
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
N,N-diethyl-1-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide
CID 46097942
2-[(4-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096131
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole-5-sulfonamide
CID 98335001
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 N,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide?
The IUPAC name of N,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide (CID 92818845) is N,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide.
What is the SMILES notation for N,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide?
The canonical SMILES for N,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1ccc(C(F)(F)F)cc1)n2C[C@H]1CCCO1.
What is the InChIKey of N,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide?
The InChIKey is ONRXXSKBTCRTRA-LJQANCHMSA-N. The full InChI is InChI=1S/C24H28F3N3O3S2/c1-3-29(4-2)35(31,32)20-11-12-22-21(14-20)28-23(30(22)15-19-6-5-13-33-19)34-16-17-7-9-18(10-8-17)24(25,26)27/h7-12,14,19H,3-6,13,15-16H2,1-2H3/t19-/m1/s1.
What are the key properties of N,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide?
N,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide has a molecular weight of 527.63 g/mol, XLogP of 5.56, 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-[[(2R)-oxolan-2-yl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide is sourced from PubChem (CID 92818845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).