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

C23H22F3N3O3S2 — CID 46097905

IUPACN,N-diethyl-1-(furan-2-ylmethyl)-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1cc(F)c(F)cc1F)n2Cc1ccco1
InChIInChI=1S/C23H22F3N3O3S2/c1-3-28(4-2)34(30,31)17-7-8-22-21(11-17)27-23(29(22)13-16-6-5-9-32-16)33-14-15-10-19(25)20(26)12-18(15)24/h5-12H,3-4,13-14H2,1-2H3
InChIKeySTYIEYMJNHTQJT-UHFFFAOYSA-N
MW509.58 g/mol
LogP5.42
Rot. Bonds9

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

N,N-diethyl-1-(furan-2-ylmethyl)-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide (PubChem CID 46097905) has the molecular formula C23H22F3N3O3S2 and a molecular weight of 509.58 g/mol. Its IUPAC name is N,N-diethyl-1-(furan-2-ylmethyl)-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-1-(furan-2-ylmethyl)-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide
PubChem CID46097905
Molecular FormulaC23H22F3N3O3S2
Molecular Weight509.58 g/mol
Exact Mass509.11
IUPAC NameN,N-diethyl-1-(furan-2-ylmethyl)-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1cc(F)c(F)cc1F)n2Cc1ccco1
InChIInChI=1S/C23H22F3N3O3S2/c1-3-28(4-2)34(30,31)17-7-8-22-21(11-17)27-23(29(22)13-16-6-5-9-32-16)33-14-15-10-19(25)20(26)12-18(15)24/h5-12H,3-4,13-14H2,1-2H3
InChIKeySTYIEYMJNHTQJT-UHFFFAOYSA-N
XLogP5.42
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.58
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-1-(furan-2-ylmethyl)-2-[(3-methylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 46097930
2-[(2,5-dimethoxyphenyl)methylsulfanyl]-N,N-diethyl-1-(furan-2-ylmethyl)benzimidazole-5-sulfonamide
CID 46098022
[2-[[5-(diethylsulfamoyl)-1-(furan-2-ylmethyl)benzimidazol-2-yl]sulfanylmethyl]phenyl] acetate
CID 46098009
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
2-[(2,4-difluorophenyl)methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide
CID 46097915
4-[1-propyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 46096144
N,N,1-triethyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 17484467
N,N-diethyl-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide
CID 46097978
2-[(2-chloro-3,6-difluorophenyl)methylsulfanyl]-N,N-diethyl-1-(oxolan-2-ylmethyl)benzimidazole-5-sulfonamide
CID 46097892
4-[3-[5-morpholin-4-ylsulfonyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-1-yl]propyl]morpholine
CID 46096125
2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-N,N-diethyl-1-propan-2-ylbenzimidazole-5-sulfonamide
CID 46097946

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-(furan-2-ylmethyl)-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide?
The IUPAC name of N,N-diethyl-1-(furan-2-ylmethyl)-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide (CID 46097905) is N,N-diethyl-1-(furan-2-ylmethyl)-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide.
What is the SMILES notation for N,N-diethyl-1-(furan-2-ylmethyl)-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide?
The canonical SMILES for N,N-diethyl-1-(furan-2-ylmethyl)-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1cc(F)c(F)cc1F)n2Cc1ccco1.
What is the InChIKey of N,N-diethyl-1-(furan-2-ylmethyl)-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide?
The InChIKey is STYIEYMJNHTQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3S2/c1-3-28(4-2)34(30,31)17-7-8-22-21(11-17)27-23(29(22)13-16-6-5-9-32-16)33-14-15-10-19(25)20(26)12-18(15)24/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of N,N-diethyl-1-(furan-2-ylmethyl)-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide?
N,N-diethyl-1-(furan-2-ylmethyl)-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide has a molecular weight of 509.58 g/mol, XLogP of 5.42, 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-(furan-2-ylmethyl)-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazole-5-sulfonamide is sourced from PubChem (CID 46097905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).