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

C20H24N4O4S — CID 26238586

IUPAC4-[(1R)-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]benzenesulfonamide
SMILESCCOc1ccccc1-c1noc(CN(C)[C@H](C)c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C20H24N4O4S/c1-4-27-18-8-6-5-7-17(18)20-22-19(28-23-20)13-24(3)14(2)15-9-11-16(12-10-15)29(21,25)26/h5-12,14H,4,13H2,1-3H3,(H2,21,25,26)/t14-/m1/s1
InChIKeyIWAJPSXXZOIEKU-CQSZACIVSA-N
MW416.50 g/mol
LogP2.98
Rot. Bonds8

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

4-[(1R)-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]benzenesulfonamide (PubChem CID 26238586) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is 4-[(1R)-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1R)-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]benzenesulfonamide
PubChem CID26238586
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name4-[(1R)-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]benzenesulfonamide
SMILESCCOc1ccccc1-c1noc(CN(C)[C@H](C)c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C20H24N4O4S/c1-4-27-18-8-6-5-7-17(18)20-22-19(28-23-20)13-24(3)14(2)15-9-11-16(12-10-15)29(21,25)26/h5-12,14H,4,13H2,1-3H3,(H2,21,25,26)/t14-/m1/s1
InChIKeyIWAJPSXXZOIEKU-CQSZACIVSA-N
XLogP2.98
TPSA111.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[1-[[3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]benzenesulfonamide
CID 78815560
4-[1-[methyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]ethyl]benzenesulfonamide
CID 42918150
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-sulfamoylbenzoate
CID 55492426
N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-fluorophenoxy)-N-methylethanamine
CID 55500166
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-5-sulfamoylbenzoate
CID 16594554
N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(furan-2-ylmethyl)ethanesulfonamide
CID 5305187
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 16591885
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 16591894
1-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol
CID 115534463
1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-sulfamoylphenyl)piperidine-4-carboxamide
CID 55500458
2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 16601760
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[methyl(phenyl)sulfamoyl]benzoate
CID 16597218

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[(1R)-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]benzenesulfonamide (CID 26238586) is 4-[(1R)-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1R)-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[(1R)-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]benzenesulfonamide is CCOc1ccccc1-c1noc(CN(C)[C@H](C)c2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of 4-[(1R)-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]benzenesulfonamide?
The InChIKey is IWAJPSXXZOIEKU-CQSZACIVSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-4-27-18-8-6-5-7-17(18)20-22-19(28-23-20)13-24(3)14(2)15-9-11-16(12-10-15)29(21,25)26/h5-12,14H,4,13H2,1-3H3,(H2,21,25,26)/t14-/m1/s1.
What are the key properties of 4-[(1R)-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]benzenesulfonamide?
4-[(1R)-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]benzenesulfonamide has a molecular weight of 416.50 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 26238586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).