N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide

C23H19N3O5S — CID 50839104

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
SMILESCc1ccc(-c2noc(-c3cccc(S(=O)(=O)Nc4ccc5c(c4)OCCO5)c3)n2)cc1
InChIInChI=1S/C23H19N3O5S/c1-15-5-7-16(8-6-15)22-24-23(31-25-22)17-3-2-4-19(13-17)32(27,28)26-18-9-10-20-21(14-18)30-12-11-29-20/h2-10,13-14,26H,11-12H2,1H3
InChIKeyUEDNBNKYOMJWFJ-UHFFFAOYSA-N
MW449.49 g/mol
LogP4.28
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide (PubChem CID 50839104) has the molecular formula C23H19N3O5S and a molecular weight of 449.49 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
PubChem CID50839104
Molecular FormulaC23H19N3O5S
Molecular Weight449.49 g/mol
Exact Mass449.10
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
SMILESCc1ccc(-c2noc(-c3cccc(S(=O)(=O)Nc4ccc5c(c4)OCCO5)c3)n2)cc1
InChIInChI=1S/C23H19N3O5S/c1-15-5-7-16(8-6-15)22-24-23(31-25-22)17-3-2-4-19(13-17)32(27,28)26-18-9-10-20-21(14-18)30-12-11-29-20/h2-10,13-14,26H,11-12H2,1H3
InChIKeyUEDNBNKYOMJWFJ-UHFFFAOYSA-N
XLogP4.28
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4-methylbenzenesulfonamide
CID 50823083
3-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)benzenesulfonamide
CID 138008041
N-[4-[[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]sulfonylamino]phenyl]acetamide
CID 50839201
N-(2,5-dimethoxyphenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 50839280
N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)phenyl]-3-methylbenzenesulfonamide
CID 112989275
N-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]benzenesulfonamide
CID 50823114
N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide
CID 167896624
N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide
CID 55683934
N-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 169373081
N-(3,4-difluorophenyl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzenesulfonamide
CID 53042636
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 50839105
3-chloro-N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]benzenesulfonamide
CID 110643674

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide (CID 50839104) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide is Cc1ccc(-c2noc(-c3cccc(S(=O)(=O)Nc4ccc5c(c4)OCCO5)c3)n2)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide?
The InChIKey is UEDNBNKYOMJWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5S/c1-15-5-7-16(8-6-15)22-24-23(31-25-22)17-3-2-4-19(13-17)32(27,28)26-18-9-10-20-21(14-18)30-12-11-29-20/h2-10,13-14,26H,11-12H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide has a molecular weight of 449.49 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 50839104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).