N-methyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-4-propylbenzenesulfonamide

C22H27N3O4S — CID 53056077

IUPACN-methyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)N(C)CCc2noc(COc3cccc(C)c3)n2)cc1
InChIInChI=1S/C22H27N3O4S/c1-4-6-18-9-11-20(12-10-18)30(26,27)25(3)14-13-21-23-22(29-24-21)16-28-19-8-5-7-17(2)15-19/h5,7-12,15H,4,6,13-14,16H2,1-3H3
InChIKeyOUBRNVPNCFQROD-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.77
Rot. Bonds10

About N-methyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-4-propylbenzenesulfonamide

N-methyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-4-propylbenzenesulfonamide (PubChem CID 53056077) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-methyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-4-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-4-propylbenzenesulfonamide
PubChem CID53056077
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC NameN-methyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)N(C)CCc2noc(COc3cccc(C)c3)n2)cc1
InChIInChI=1S/C22H27N3O4S/c1-4-6-18-9-11-20(12-10-18)30(26,27)25(3)14-13-21-23-22(29-24-21)16-28-19-8-5-7-17(2)15-19/h5,7-12,15H,4,6,13-14,16H2,1-3H3
InChIKeyOUBRNVPNCFQROD-UHFFFAOYSA-N
XLogP3.77
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,3,5-trimethyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide
CID 53056102
N-[2-[5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,4-dimethylbenzenesulfonamide
CID 53056107
N-methyl-N-[2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]ethyl]-4-propan-2-ylbenzenesulfonamide
CID 53055986
N,4-dimethyl-N-[2-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide
CID 53056044
4-bromo-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide
CID 53004688
N-methyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]cyclopropanecarboxamide
CID 50765630
4-bromo-N-methyl-N-[2-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide
CID 53056046
3-benzyl-1-methyl-1-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 53055373
3-chloro-4-methoxy-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide
CID 53056194
N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2,5-trimethylbenzenesulfonamide
CID 53004680
N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2-dimethylbenzenesulfonamide
CID 53056183
N,2,5-trimethyl-N-[2-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide
CID 53056053

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-4-propylbenzenesulfonamide?
The IUPAC name of N-methyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-4-propylbenzenesulfonamide (CID 53056077) is N-methyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-4-propylbenzenesulfonamide.
What is the SMILES notation for N-methyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-4-propylbenzenesulfonamide?
The canonical SMILES for N-methyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-4-propylbenzenesulfonamide is CCCc1ccc(S(=O)(=O)N(C)CCc2noc(COc3cccc(C)c3)n2)cc1.
What is the InChIKey of N-methyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-4-propylbenzenesulfonamide?
The InChIKey is OUBRNVPNCFQROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-4-6-18-9-11-20(12-10-18)30(26,27)25(3)14-13-21-23-22(29-24-21)16-28-19-8-5-7-17(2)15-19/h5,7-12,15H,4,6,13-14,16H2,1-3H3.
What are the key properties of N-methyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-4-propylbenzenesulfonamide?
N-methyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-4-propylbenzenesulfonamide has a molecular weight of 429.54 g/mol, XLogP of 3.77, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-4-propylbenzenesulfonamide is sourced from PubChem (CID 53056077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).