N,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide

C23H25F4N3O3S2 — CID 98394549

IUPACN,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1cc(F)c(F)c(F)c1F)n2C[C@H]1CCCO1
InChIInChI=1S/C23H25F4N3O3S2/c1-3-29(4-2)35(31,32)16-7-8-19-18(11-16)28-23(30(19)12-15-6-5-9-33-15)34-13-14-10-17(24)21(26)22(27)20(14)25/h7-8,10-11,15H,3-6,9,12-13H2,1-2H3/t15-/m1/s1
InChIKeyNDXKFGUDFIEJNV-OAHLLOKOSA-N
MW531.60 g/mol
LogP5.09
Rot. Bonds9

About N,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide

N,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide (PubChem CID 98394549) has the molecular formula C23H25F4N3O3S2 and a molecular weight of 531.60 g/mol. Its IUPAC name is N,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide
PubChem CID98394549
Molecular FormulaC23H25F4N3O3S2
Molecular Weight531.60 g/mol
Exact Mass531.13
IUPAC NameN,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1cc(F)c(F)c(F)c1F)n2C[C@H]1CCCO1
InChIInChI=1S/C23H25F4N3O3S2/c1-3-29(4-2)35(31,32)16-7-8-19-18(11-16)28-23(30(19)12-15-6-5-9-33-15)34-13-14-10-17(24)21(26)22(27)20(14)25/h7-8,10-11,15H,3-6,9,12-13H2,1-2H3/t15-/m1/s1
InChIKeyNDXKFGUDFIEJNV-OAHLLOKOSA-N
XLogP5.09
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.60
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-1-[[(2S)-oxolan-2-yl]methyl]-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 92818786
N,N-diethyl-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide
CID 46097978
1-[[(2R)-oxolan-2-yl]methyl]-5-pyrrolidin-1-ylsulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole
CID 98394189
2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-N,N-diethyl-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide
CID 46097892
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-[[4-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide
CID 92818845
[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-(oxolan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzimidazole-5-sulfonamide
CID 46097891
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole-5-sulfonamide
CID 98335001
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-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide?
The IUPAC name of N,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide (CID 98394549) is N,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide.
What is the SMILES notation for N,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide?
The canonical SMILES for N,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1cc(F)c(F)c(F)c1F)n2C[C@H]1CCCO1.
What is the InChIKey of N,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide?
The InChIKey is NDXKFGUDFIEJNV-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H25F4N3O3S2/c1-3-29(4-2)35(31,32)16-7-8-19-18(11-16)28-23(30(19)12-15-6-5-9-33-15)34-13-14-10-17(24)21(26)22(27)20(14)25/h7-8,10-11,15H,3-6,9,12-13H2,1-2H3/t15-/m1/s1.
What are the key properties of N,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide?
N,N-diethyl-1-[[(2R)-oxolan-2-yl]methyl]-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide has a molecular weight of 531.60 g/mol, XLogP of 5.09, 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-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide is sourced from PubChem (CID 98394549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).