N,N,1-triethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]benzimidazole-5-sulfonamide

C22H24FN5O3S2 — CID 4795302

IUPACN,N,1-triethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]benzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1nnc(-c3ccc(F)cc3)o1)n2CC
InChIInChI=1S/C22H24FN5O3S2/c1-4-27(5-2)33(29,30)17-11-12-19-18(13-17)24-22(28(19)6-3)32-14-20-25-26-21(31-20)15-7-9-16(23)10-8-15/h7-13H,4-6,14H2,1-3H3
InChIKeyWXSMZVVHVLGUCS-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.57
Rot. Bonds9

About N,N,1-triethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]benzimidazole-5-sulfonamide

N,N,1-triethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]benzimidazole-5-sulfonamide (PubChem CID 4795302) has the molecular formula C22H24FN5O3S2 and a molecular weight of 489.60 g/mol. Its IUPAC name is N,N,1-triethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]benzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN,N,1-triethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]benzimidazole-5-sulfonamide
PubChem CID4795302
Molecular FormulaC22H24FN5O3S2
Molecular Weight489.60 g/mol
Exact Mass489.13
IUPAC NameN,N,1-triethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]benzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1nnc(-c3ccc(F)cc3)o1)n2CC
InChIInChI=1S/C22H24FN5O3S2/c1-4-27(5-2)33(29,30)17-11-12-19-18(13-17)24-22(28(19)6-3)32-14-20-25-26-21(31-20)15-7-9-16(23)10-8-15/h7-13H,4-6,14H2,1-3H3
InChIKeyWXSMZVVHVLGUCS-UHFFFAOYSA-N
XLogP4.57
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,N,1-triethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]benzimidazole-5-sulfonamide?
The IUPAC name of N,N,1-triethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]benzimidazole-5-sulfonamide (CID 4795302) is N,N,1-triethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]benzimidazole-5-sulfonamide.
What is the SMILES notation for N,N,1-triethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]benzimidazole-5-sulfonamide?
The canonical SMILES for N,N,1-triethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]benzimidazole-5-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1nnc(-c3ccc(F)cc3)o1)n2CC.
What is the InChIKey of N,N,1-triethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]benzimidazole-5-sulfonamide?
The InChIKey is WXSMZVVHVLGUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O3S2/c1-4-27(5-2)33(29,30)17-11-12-19-18(13-17)24-22(28(19)6-3)32-14-20-25-26-21(31-20)15-7-9-16(23)10-8-15/h7-13H,4-6,14H2,1-3H3.
What are the key properties of N,N,1-triethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]benzimidazole-5-sulfonamide?
N,N,1-triethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]benzimidazole-5-sulfonamide has a molecular weight of 489.60 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,1-triethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]benzimidazole-5-sulfonamide is sourced from PubChem (CID 4795302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).