4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

C18H17ClN2O6S — CID 22550895

IUPAC4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCC(=O)N1CCOc2cc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c(Cl)cc21
InChIInChI=1S/C18H17ClN2O6S/c1-11(22)21-4-5-25-16-8-18(13(19)7-14(16)21)28(23,24)20-9-12-2-3-15-17(6-12)27-10-26-15/h2-3,6-8,20H,4-5,9-10H2,1H3
InChIKeyLLMZCNNQNMMEFY-UHFFFAOYSA-N
MW424.86 g/mol
LogP2.29
Rot. Bonds4

About 4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2,3-dihydro-1,4-benzoxazine-7-sulfonamide

4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (PubChem CID 22550895) has the molecular formula C18H17ClN2O6S and a molecular weight of 424.86 g/mol. Its IUPAC name is 4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
PubChem CID22550895
Molecular FormulaC18H17ClN2O6S
Molecular Weight424.86 g/mol
Exact Mass424.05
IUPAC Name4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCC(=O)N1CCOc2cc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c(Cl)cc21
InChIInChI=1S/C18H17ClN2O6S/c1-11(22)21-4-5-25-16-8-18(13(19)7-14(16)21)28(23,24)20-9-12-2-3-15-17(6-12)27-10-26-15/h2-3,6-8,20H,4-5,9-10H2,1H3
InChIKeyLLMZCNNQNMMEFY-UHFFFAOYSA-N
XLogP2.29
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.86
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2,3-dihydro-1,4-benzoxazine-7-sulfonamide with MolForge

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Related Compounds

1-(6-chloro-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 22550896
N-(1,3-benzodioxol-5-ylmethyl)-2,5-dichloro-4-ethoxybenzenesulfonamide
CID 6456736
4-acetyl-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519367
ethyl 3-[(4-acetyl-6-chloro-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]benzoate
CID 22550884
N-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-2-chlorobenzenesulfonamide
CID 53092459
4-acetyl-6-chloro-N-cyclohexyl-N-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 22550903
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxybenzoic acid
CID 45413467
1-N,3-N-bis(1,3-benzodioxol-5-ylmethyl)-4,6-dimethoxybenzene-1,3-disulfonamide
CID 43845502
2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 20856565
N-(1,3-benzodioxol-5-ylmethyl)methanesulfonamide
CID 591044
N-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylthiophene-3-sulfonamide
CID 39791888

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (CID 22550895) is 4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is CC(=O)N1CCOc2cc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c(Cl)cc21.
What is the InChIKey of 4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The InChIKey is LLMZCNNQNMMEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O6S/c1-11(22)21-4-5-25-16-8-18(13(19)7-14(16)21)28(23,24)20-9-12-2-3-15-17(6-12)27-10-26-15/h2-3,6-8,20H,4-5,9-10H2,1H3.
What are the key properties of 4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2,3-dihydro-1,4-benzoxazine-7-sulfonamide has a molecular weight of 424.86 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 22550895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).