ethyl 3-[(4-acetyl-6-chloro-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]benzoate

C19H19ClN2O6S — CID 22550884

IUPACethyl 3-[(4-acetyl-6-chloro-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)c2cc3c(cc2Cl)N(C(C)=O)CCO3)c1
InChIInChI=1S/C19H19ClN2O6S/c1-3-27-19(24)13-5-4-6-14(9-13)21-29(25,26)18-11-17-16(10-15(18)20)22(12(2)23)7-8-28-17/h4-6,9-11,21H,3,7-8H2,1-2H3
InChIKeyZVUAMCYSRBELAJ-UHFFFAOYSA-N
MW438.89 g/mol
LogP3.06
Rot. Bonds5

About ethyl 3-[(4-acetyl-6-chloro-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]benzoate

ethyl 3-[(4-acetyl-6-chloro-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]benzoate (PubChem CID 22550884) has the molecular formula C19H19ClN2O6S and a molecular weight of 438.89 g/mol. Its IUPAC name is ethyl 3-[(4-acetyl-6-chloro-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(4-acetyl-6-chloro-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]benzoate
PubChem CID22550884
Molecular FormulaC19H19ClN2O6S
Molecular Weight438.89 g/mol
Exact Mass438.07
IUPAC Nameethyl 3-[(4-acetyl-6-chloro-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]benzoate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)c2cc3c(cc2Cl)N(C(C)=O)CCO3)c1
InChIInChI=1S/C19H19ClN2O6S/c1-3-27-19(24)13-5-4-6-14(9-13)21-29(25,26)18-11-17-16(10-15(18)20)22(12(2)23)7-8-28-17/h4-6,9-11,21H,3,7-8H2,1-2H3
InChIKeyZVUAMCYSRBELAJ-UHFFFAOYSA-N
XLogP3.06
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[(4-acetyl-6-chloro-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]benzoate with MolForge

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Related Compounds

4-acetyl-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 22550910
ethyl 3-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonylamino]benzoate
CID 46504139
4-acetyl-6-chloro-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 22550909
4-acetyl-N-(4-bromo-3-methylphenyl)-6-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 22550733
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
4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 22550895
ethyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate
CID 19683974
ethyl 3-[(1-ethyl-3-methylpyrazol-4-yl)sulfonylamino]benzoate
CID 19683978
ethyl 3-[(2-bromophenyl)sulfonylamino]benzoate
CID 8823790
ethyl 3-[(5-bromo-1-propanoyl-2,3-dihydroindol-6-yl)sulfonylamino]benzoate
CID 46504892
N-[3-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]acetamide
CID 110650548

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-acetyl-6-chloro-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]benzoate?
The IUPAC name of ethyl 3-[(4-acetyl-6-chloro-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]benzoate (CID 22550884) is ethyl 3-[(4-acetyl-6-chloro-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]benzoate.
What is the SMILES notation for ethyl 3-[(4-acetyl-6-chloro-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]benzoate?
The canonical SMILES for ethyl 3-[(4-acetyl-6-chloro-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]benzoate is CCOC(=O)c1cccc(NS(=O)(=O)c2cc3c(cc2Cl)N(C(C)=O)CCO3)c1.
What is the InChIKey of ethyl 3-[(4-acetyl-6-chloro-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]benzoate?
The InChIKey is ZVUAMCYSRBELAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O6S/c1-3-27-19(24)13-5-4-6-14(9-13)21-29(25,26)18-11-17-16(10-15(18)20)22(12(2)23)7-8-28-17/h4-6,9-11,21H,3,7-8H2,1-2H3.
What are the key properties of ethyl 3-[(4-acetyl-6-chloro-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]benzoate?
ethyl 3-[(4-acetyl-6-chloro-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]benzoate has a molecular weight of 438.89 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-acetyl-6-chloro-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]benzoate is sourced from PubChem (CID 22550884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).