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

C13H17ClN2O5S — CID 22550909

IUPAC4-acetyl-6-chloro-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCOCCNS(=O)(=O)c1cc2c(cc1Cl)N(C(C)=O)CCO2
InChIInChI=1S/C13H17ClN2O5S/c1-9(17)16-4-6-21-12-8-13(10(14)7-11(12)16)22(18,19)15-3-5-20-2/h7-8,15H,3-6H2,1-2H3
InChIKeyVXSQQLGGXBWQKY-UHFFFAOYSA-N
MW348.81 g/mol
LogP1.01
Rot. Bonds5

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

4-acetyl-6-chloro-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (PubChem CID 22550909) has the molecular formula C13H17ClN2O5S and a molecular weight of 348.81 g/mol. Its IUPAC name is 4-acetyl-6-chloro-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name4-acetyl-6-chloro-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
PubChem CID22550909
Molecular FormulaC13H17ClN2O5S
Molecular Weight348.81 g/mol
Exact Mass348.05
IUPAC Name4-acetyl-6-chloro-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
SMILESCOCCNS(=O)(=O)c1cc2c(cc1Cl)N(C(C)=O)CCO2
InChIInChI=1S/C13H17ClN2O5S/c1-9(17)16-4-6-21-12-8-13(10(14)7-11(12)16)22(18,19)15-3-5-20-2/h7-8,15H,3-6H2,1-2H3
InChIKeyVXSQQLGGXBWQKY-UHFFFAOYSA-N
XLogP1.01
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 22550895
4-acetyl-6-chloro-N-cyclooctyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 22550876
1-(6-chloro-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 22550896
ethyl 3-[(4-acetyl-6-chloro-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]benzoate
CID 22550884
4-acetyl-6-chloro-N-cyclohexyl-N-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 22550903
1-acetyl-5-bromo-N-(2-methoxyethyl)-2,3-dihydroindole-6-sulfonamide
CID 46503628
2,4-dichloro-5-(3-methoxypropylsulfamoyl)benzoic acid
CID 43235233
5-bromo-2-chloro-N-(2-methoxyethyl)benzenesulfonamide
CID 68631708
2,4-dichloro-N-(2-methoxyethyl)benzenesulfonamide
CID 15943940
4-acetyl-N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519367
1-acetyl-5-chloro-N,N-bis(2-methoxyethyl)-2,3-dihydroindole-6-sulfonamide
CID 118906183
4-acetyl-2,3-dihydro-1,4-benzoxazine-6-sulfonyl chloride
CID 25219434

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-6-chloro-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 4-acetyl-6-chloro-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide (CID 22550909) is 4-acetyl-6-chloro-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 4-acetyl-6-chloro-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 4-acetyl-6-chloro-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is COCCNS(=O)(=O)c1cc2c(cc1Cl)N(C(C)=O)CCO2.
What is the InChIKey of 4-acetyl-6-chloro-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
The InChIKey is VXSQQLGGXBWQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O5S/c1-9(17)16-4-6-21-12-8-13(10(14)7-11(12)16)22(18,19)15-3-5-20-2/h7-8,15H,3-6H2,1-2H3.
What are the key properties of 4-acetyl-6-chloro-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide?
4-acetyl-6-chloro-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide has a molecular weight of 348.81 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-6-chloro-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 22550909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).