N-(2,6-dimethylphenyl)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide

C20H20N4O5S — CID 53075526

IUPACN-(2,6-dimethylphenyl)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCCc1nc(Cn2c(=O)oc3cc(S(=O)(=O)Nc4c(C)cccc4C)ccc32)no1
InChIInChI=1S/C20H20N4O5S/c1-4-18-21-17(22-29-18)11-24-15-9-8-14(10-16(15)28-20(24)25)30(26,27)23-19-12(2)6-5-7-13(19)3/h5-10,23H,4,11H2,1-3H3
InChIKeyWKEKWIRVKHFQBJ-UHFFFAOYSA-N
MW428.47 g/mol
LogP3.01
Rot. Bonds6

About N-(2,6-dimethylphenyl)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide

N-(2,6-dimethylphenyl)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 53075526) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide
PubChem CID53075526
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC NameN-(2,6-dimethylphenyl)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCCc1nc(Cn2c(=O)oc3cc(S(=O)(=O)Nc4c(C)cccc4C)ccc32)no1
InChIInChI=1S/C20H20N4O5S/c1-4-18-21-17(22-29-18)11-24-15-9-8-14(10-16(15)28-20(24)25)30(26,27)23-19-12(2)6-5-7-13(19)3/h5-10,23H,4,11H2,1-3H3
InChIKeyWKEKWIRVKHFQBJ-UHFFFAOYSA-N
XLogP3.01
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of N-(2,6-dimethylphenyl)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 53075526) is N-(2,6-dimethylphenyl)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide is CCc1nc(Cn2c(=O)oc3cc(S(=O)(=O)Nc4c(C)cccc4C)ccc32)no1.
What is the InChIKey of N-(2,6-dimethylphenyl)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide?
The InChIKey is WKEKWIRVKHFQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-4-18-21-17(22-29-18)11-24-15-9-8-14(10-16(15)28-20(24)25)30(26,27)23-19-12(2)6-5-7-13(19)3/h5-10,23H,4,11H2,1-3H3.
What are the key properties of N-(2,6-dimethylphenyl)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide?
N-(2,6-dimethylphenyl)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 428.47 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 53075526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).