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

C21H25N3O4S — CID 53056102

IUPACN,3,5-trimethyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide
SMILESCc1cccc(OCc2nc(CCN(C)S(=O)(=O)c3cc(C)cc(C)c3)no2)c1
InChIInChI=1S/C21H25N3O4S/c1-15-6-5-7-18(11-15)27-14-21-22-20(23-28-21)8-9-24(4)29(25,26)19-12-16(2)10-17(3)13-19/h5-7,10-13H,8-9,14H2,1-4H3
InChIKeyKESAAOYWRYAINF-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.44
Rot. Bonds8

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

N,3,5-trimethyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide (PubChem CID 53056102) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is N,3,5-trimethyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN,3,5-trimethyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide
PubChem CID53056102
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameN,3,5-trimethyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide
SMILESCc1cccc(OCc2nc(CCN(C)S(=O)(=O)c3cc(C)cc(C)c3)no2)c1
InChIInChI=1S/C21H25N3O4S/c1-15-6-5-7-18(11-15)27-14-21-22-20(23-28-21)8-9-24(4)29(25,26)19-12-16(2)10-17(3)13-19/h5-7,10-13H,8-9,14H2,1-4H3
InChIKeyKESAAOYWRYAINF-UHFFFAOYSA-N
XLogP3.44
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-4-propylbenzenesulfonamide
CID 53056077
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-methyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]cyclopropanecarboxamide
CID 50765630
N,4-dimethyl-N-[2-[5-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide
CID 53056044
N-[2-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2,5-trimethylbenzenesulfonamide
CID 53004680
4-bromo-N-[2-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N-methylbenzenesulfonamide
CID 53004688
3-(2-chloro-4-methylphenyl)-1-methyl-1-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 20930883
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
N,3-dimethyl-N-[2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide
CID 53055948
3-benzyl-1-methyl-1-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]urea
CID 53055373

Frequently Asked Questions

What is the IUPAC name of N,3,5-trimethyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of N,3,5-trimethyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide (CID 53056102) is N,3,5-trimethyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for N,3,5-trimethyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for N,3,5-trimethyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide is Cc1cccc(OCc2nc(CCN(C)S(=O)(=O)c3cc(C)cc(C)c3)no2)c1.
What is the InChIKey of N,3,5-trimethyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide?
The InChIKey is KESAAOYWRYAINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-15-6-5-7-18(11-15)27-14-21-22-20(23-28-21)8-9-24(4)29(25,26)19-12-16(2)10-17(3)13-19/h5-7,10-13H,8-9,14H2,1-4H3.
What are the key properties of N,3,5-trimethyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide?
N,3,5-trimethyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide has a molecular weight of 415.52 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,3,5-trimethyl-N-[2-[5-[(3-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 53056102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).