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

C23H29N3O4S — CID 53056125

IUPACN-[2-[5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2,4,5-tetramethylbenzenesulfonamide
SMILESCc1cc(C)cc(OCc2nc(CCN(C)S(=O)(=O)c3cc(C)c(C)cc3C)no2)c1
InChIInChI=1S/C23H29N3O4S/c1-15-9-16(2)11-20(10-15)29-14-23-24-22(25-30-23)7-8-26(6)31(27,28)21-13-18(4)17(3)12-19(21)5/h9-13H,7-8,14H2,1-6H3
InChIKeyDDXXYQDPSALHPC-UHFFFAOYSA-N
MW443.57 g/mol
LogP4.05
Rot. Bonds8

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

N-[2-[5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2,4,5-tetramethylbenzenesulfonamide (PubChem CID 53056125) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[2-[5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2,4,5-tetramethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2,4,5-tetramethylbenzenesulfonamide
PubChem CID53056125
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC NameN-[2-[5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2,4,5-tetramethylbenzenesulfonamide
SMILESCc1cc(C)cc(OCc2nc(CCN(C)S(=O)(=O)c3cc(C)c(C)cc3C)no2)c1
InChIInChI=1S/C23H29N3O4S/c1-15-9-16(2)11-20(10-15)29-14-23-24-22(25-30-23)7-8-26(6)31(27,28)21-13-18(4)17(3)12-19(21)5/h9-13H,7-8,14H2,1-6H3
InChIKeyDDXXYQDPSALHPC-UHFFFAOYSA-N
XLogP4.05
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2,4,5-tetramethylbenzenesulfonamide?
The IUPAC name of N-[2-[5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2,4,5-tetramethylbenzenesulfonamide (CID 53056125) is N-[2-[5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2,4,5-tetramethylbenzenesulfonamide.
What is the SMILES notation for N-[2-[5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2,4,5-tetramethylbenzenesulfonamide?
The canonical SMILES for N-[2-[5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2,4,5-tetramethylbenzenesulfonamide is Cc1cc(C)cc(OCc2nc(CCN(C)S(=O)(=O)c3cc(C)c(C)cc3C)no2)c1.
What is the InChIKey of N-[2-[5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2,4,5-tetramethylbenzenesulfonamide?
The InChIKey is DDXXYQDPSALHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-15-9-16(2)11-20(10-15)29-14-23-24-22(25-30-23)7-8-26(6)31(27,28)21-13-18(4)17(3)12-19(21)5/h9-13H,7-8,14H2,1-6H3.
What are the key properties of N-[2-[5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2,4,5-tetramethylbenzenesulfonamide?
N-[2-[5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2,4,5-tetramethylbenzenesulfonamide has a molecular weight of 443.57 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(3,5-dimethylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-N,2,4,5-tetramethylbenzenesulfonamide is sourced from PubChem (CID 53056125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).