N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C21H23N3O6S — CID 118984571

IUPACN-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCOc1ccc(-c2noc(C(NS(=O)(=O)c3ccc4c(c3)OCCO4)C(C)C)n2)cc1
InChIInChI=1S/C21H23N3O6S/c1-13(2)19(21-22-20(23-30-21)14-4-6-15(27-3)7-5-14)24-31(25,26)16-8-9-17-18(12-16)29-11-10-28-17/h4-9,12-13,19,24H,10-11H2,1-3H3
InChIKeyLXDOWTBSNUJIGT-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.19
Rot. Bonds7

About N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 118984571) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID118984571
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC NameN-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCOc1ccc(-c2noc(C(NS(=O)(=O)c3ccc4c(c3)OCCO4)C(C)C)n2)cc1
InChIInChI=1S/C21H23N3O6S/c1-13(2)19(21-22-20(23-30-21)14-4-6-15(27-3)7-5-14)24-31(25,26)16-8-9-17-18(12-16)29-11-10-28-17/h4-9,12-13,19,24H,10-11H2,1-3H3
InChIKeyLXDOWTBSNUJIGT-UHFFFAOYSA-N
XLogP3.19
TPSA112.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropyl]-1,2-oxazole-3-carboxamide
CID 121238616
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide
CID 2501062
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methylbutanamide
CID 2440870
3-chloro-4-(difluoromethoxy)-N-[(1R)-2-methyl-1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propyl]benzenesulfonamide
CID 52516056
N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 811934
N-[2-(4-methoxyphenyl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 113091712
3,4-dichloro-N-[(1R)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]benzamide
CID 124848916
N-(7-methoxyquinolin-3-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110279393
N-[(1R)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 125444916
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3239217
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoic acid
CID 3963804
1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 55137901

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 118984571) is N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is COc1ccc(-c2noc(C(NS(=O)(=O)c3ccc4c(c3)OCCO4)C(C)C)n2)cc1.
What is the InChIKey of N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is LXDOWTBSNUJIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-13(2)19(21-22-20(23-30-21)14-4-6-15(27-3)7-5-14)24-31(25,26)16-8-9-17-18(12-16)29-11-10-28-17/h4-9,12-13,19,24H,10-11H2,1-3H3.
What are the key properties of N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 445.50 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 118984571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).