N,N-diethyl-3-methyl-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-benzofuran-5-sulfonamide

C22H23N3O4S — CID 53082397

IUPACN,N-diethyl-3-methyl-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-benzofuran-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2oc(-c3nc(-c4ccc(C)cc4)no3)c(C)c2c1
InChIInChI=1S/C22H23N3O4S/c1-5-25(6-2)30(26,27)17-11-12-19-18(13-17)15(4)20(28-19)22-23-21(24-29-22)16-9-7-14(3)8-10-16/h7-13H,5-6H2,1-4H3
InChIKeyUZJSDIAHMUVHAX-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.80
Rot. Bonds6

About N,N-diethyl-3-methyl-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-benzofuran-5-sulfonamide

N,N-diethyl-3-methyl-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-benzofuran-5-sulfonamide (PubChem CID 53082397) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is N,N-diethyl-3-methyl-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-benzofuran-5-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-methyl-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-benzofuran-5-sulfonamide
PubChem CID53082397
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC NameN,N-diethyl-3-methyl-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-benzofuran-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2oc(-c3nc(-c4ccc(C)cc4)no3)c(C)c2c1
InChIInChI=1S/C22H23N3O4S/c1-5-25(6-2)30(26,27)17-11-12-19-18(13-17)15(4)20(28-19)22-23-21(24-29-22)16-9-7-14(3)8-10-16/h7-13H,5-6H2,1-4H3
InChIKeyUZJSDIAHMUVHAX-UHFFFAOYSA-N
XLogP4.80
TPSA89.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-butyl-N-ethyl-3-methyl-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1-benzofuran-5-sulfonamide
CID 53082506
2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-methyl-N-(4-methylphenyl)-1-benzofuran-5-sulfonamide
CID 53082492
5-[3-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 53082466
3-methyl-N-(3-methylphenyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-benzofuran-5-sulfonamide
CID 53082477
5-[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 95058959
N-benzyl-N-ethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 50839258
4-[[2-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methyl-1-benzofuran-5-yl]sulfonyl]morpholine
CID 53082451
3-(3,5-dimethyl-1-benzofuran-2-yl)-5-(4-ethoxyphenyl)-1,2,4-oxadiazole
CID 53011718
N-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide
CID 8874507
4-[[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methyl-1-benzofuran-5-yl]sulfonyl]morpholine
CID 53082444
3-(3,5-dimethoxyphenyl)-5-[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-yl]-1,2,4-oxadiazole
CID 95058951
N,N-diethyl-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydroindole-5-sulfonamide
CID 26567307

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-methyl-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-benzofuran-5-sulfonamide?
The IUPAC name of N,N-diethyl-3-methyl-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-benzofuran-5-sulfonamide (CID 53082397) is N,N-diethyl-3-methyl-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-benzofuran-5-sulfonamide.
What is the SMILES notation for N,N-diethyl-3-methyl-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-benzofuran-5-sulfonamide?
The canonical SMILES for N,N-diethyl-3-methyl-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-benzofuran-5-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2oc(-c3nc(-c4ccc(C)cc4)no3)c(C)c2c1.
What is the InChIKey of N,N-diethyl-3-methyl-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-benzofuran-5-sulfonamide?
The InChIKey is UZJSDIAHMUVHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-5-25(6-2)30(26,27)17-11-12-19-18(13-17)15(4)20(28-19)22-23-21(24-29-22)16-9-7-14(3)8-10-16/h7-13H,5-6H2,1-4H3.
What are the key properties of N,N-diethyl-3-methyl-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-benzofuran-5-sulfonamide?
N,N-diethyl-3-methyl-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-benzofuran-5-sulfonamide has a molecular weight of 425.51 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-methyl-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-benzofuran-5-sulfonamide is sourced from PubChem (CID 53082397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).