N-[4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-methylbenzenesulfonamide

C23H21N3O4S — CID 50823172

IUPACN-[4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-methylbenzenesulfonamide
SMILESCOc1cccc(Cc2nc(-c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)no2)c1
InChIInChI=1S/C23H21N3O4S/c1-16-6-12-21(13-7-16)31(27,28)26-19-10-8-18(9-11-19)23-24-22(30-25-23)15-17-4-3-5-20(14-17)29-2/h3-14,26H,15H2,1-2H3
InChIKeyDJOKXPAWKRMQNP-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.45
Rot. Bonds7

About N-[4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-methylbenzenesulfonamide

N-[4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 50823172) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-[4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-methylbenzenesulfonamide
PubChem CID50823172
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC NameN-[4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-methylbenzenesulfonamide
SMILESCOc1cccc(Cc2nc(-c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)no2)c1
InChIInChI=1S/C23H21N3O4S/c1-16-6-12-21(13-7-16)31(27,28)26-19-10-8-18(9-11-19)23-24-22(30-25-23)15-17-4-3-5-20(14-17)29-2/h3-14,26H,15H2,1-2H3
InChIKeyDJOKXPAWKRMQNP-UHFFFAOYSA-N
XLogP4.45
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylmorpholine
CID 53075377
N-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]benzenesulfonamide
CID 50823114
N-[4-[5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide
CID 50823187
3-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline
CID 43525273
N-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide
CID 4897163
N-[4-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4-methylbenzenesulfonamide
CID 50823083
N-[4-[(4-methylphenyl)sulfamoyl]phenyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 17354607
5-[(3-methoxyphenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 3159105
N-[4-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4-methoxybenzenesulfonamide
CID 50823137
5-(5-ethyl-1,2,4-oxadiazol-3-yl)-N-(4-methoxyphenyl)-2-methylbenzenesulfonamide
CID 46365752
4-methoxy-N-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzenesulfonamide
CID 4897923
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbenzenesulfonamide
CID 110323036

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-methylbenzenesulfonamide (CID 50823172) is N-[4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-methylbenzenesulfonamide is COc1cccc(Cc2nc(-c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)no2)c1.
What is the InChIKey of N-[4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is DJOKXPAWKRMQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-16-6-12-21(13-7-16)31(27,28)26-19-10-8-18(9-11-19)23-24-22(30-25-23)15-17-4-3-5-20(14-17)29-2/h3-14,26H,15H2,1-2H3.
What are the key properties of N-[4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-methylbenzenesulfonamide?
N-[4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 435.51 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 50823172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).