4-acetyl-N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide

C18H24N4O5S — CID 131927369

IUPAC4-acetyl-N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCC(=O)N1CCOc2ccc(S(=O)(=O)N(C)Cc3noc(CC(C)C)n3)cc21
InChIInChI=1S/C18H24N4O5S/c1-12(2)9-18-19-17(20-27-18)11-21(4)28(24,25)14-5-6-16-15(10-14)22(13(3)23)7-8-26-16/h5-6,10,12H,7-9,11H2,1-4H3
InChIKeyIWUGRIXBBFINCF-UHFFFAOYSA-N
MW408.48 g/mol
LogP1.83
Rot. Bonds6

About 4-acetyl-N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide

4-acetyl-N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide (PubChem CID 131927369) has the molecular formula C18H24N4O5S and a molecular weight of 408.48 g/mol. Its IUPAC name is 4-acetyl-N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name4-acetyl-N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
PubChem CID131927369
Molecular FormulaC18H24N4O5S
Molecular Weight408.48 g/mol
Exact Mass408.15
IUPAC Name4-acetyl-N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCC(=O)N1CCOc2ccc(S(=O)(=O)N(C)Cc3noc(CC(C)C)n3)cc21
InChIInChI=1S/C18H24N4O5S/c1-12(2)9-18-19-17(20-27-18)11-21(4)28(24,25)14-5-6-16-15(10-14)22(13(3)23)7-8-26-16/h5-6,10,12H,7-9,11H2,1-4H3
InChIKeyIWUGRIXBBFINCF-UHFFFAOYSA-N
XLogP1.83
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of 4-acetyl-N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide (CID 131927369) is 4-acetyl-N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for 4-acetyl-N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for 4-acetyl-N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide is CC(=O)N1CCOc2ccc(S(=O)(=O)N(C)Cc3noc(CC(C)C)n3)cc21.
What is the InChIKey of 4-acetyl-N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The InChIKey is IWUGRIXBBFINCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5S/c1-12(2)9-18-19-17(20-27-18)11-21(4)28(24,25)14-5-6-16-15(10-14)22(13(3)23)7-8-26-16/h5-6,10,12H,7-9,11H2,1-4H3.
What are the key properties of 4-acetyl-N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
4-acetyl-N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide has a molecular weight of 408.48 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-methyl-N-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 131927369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).