4-[1-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]benzenesulfonamide

C19H20F2N4O4S — CID 78815560

IUPAC4-[1-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]benzenesulfonamide
SMILESCC(c1ccc(S(N)(=O)=O)cc1)N(C)Cc1nc(-c2ccccc2OC(F)F)no1
InChIInChI=1S/C19H20F2N4O4S/c1-12(13-7-9-14(10-8-13)30(22,26)27)25(2)11-17-23-18(24-29-17)15-5-3-4-6-16(15)28-19(20)21/h3-10,12,19H,11H2,1-2H3,(H2,22,26,27)
InChIKeyBFOPHYQTJJYRNA-UHFFFAOYSA-N
MW438.46 g/mol
LogP3.18
Rot. Bonds8

About 4-[1-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]benzenesulfonamide

4-[1-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]benzenesulfonamide (PubChem CID 78815560) has the molecular formula C19H20F2N4O4S and a molecular weight of 438.46 g/mol. Its IUPAC name is 4-[1-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]benzenesulfonamide
PubChem CID78815560
Molecular FormulaC19H20F2N4O4S
Molecular Weight438.46 g/mol
Exact Mass438.12
IUPAC Name4-[1-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]benzenesulfonamide
SMILESCC(c1ccc(S(N)(=O)=O)cc1)N(C)Cc1nc(-c2ccccc2OC(F)F)no1
InChIInChI=1S/C19H20F2N4O4S/c1-12(13-7-9-14(10-8-13)30(22,26)27)25(2)11-17-23-18(24-29-17)15-5-3-4-6-16(15)28-19(20)21/h3-10,12,19H,11H2,1-2H3,(H2,22,26,27)
InChIKeyBFOPHYQTJJYRNA-UHFFFAOYSA-N
XLogP3.18
TPSA111.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[1-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]benzenesulfonamide (CID 78815560) is 4-[1-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[1-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[1-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]benzenesulfonamide is CC(c1ccc(S(N)(=O)=O)cc1)N(C)Cc1nc(-c2ccccc2OC(F)F)no1.
What is the InChIKey of 4-[1-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]benzenesulfonamide?
The InChIKey is BFOPHYQTJJYRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O4S/c1-12(13-7-9-14(10-8-13)30(22,26)27)25(2)11-17-23-18(24-29-17)15-5-3-4-6-16(15)28-19(20)21/h3-10,12,19H,11H2,1-2H3,(H2,22,26,27).
What are the key properties of 4-[1-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]benzenesulfonamide?
4-[1-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]benzenesulfonamide has a molecular weight of 438.46 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 78815560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).