(4-acetamidophenyl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate

C16H13ClN2O6S — CID 55682260

IUPAC(4-acetamidophenyl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate
SMILESCC(=O)Nc1ccc(OS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)cc1
InChIInChI=1S/C16H13ClN2O6S/c1-9(20)18-10-2-4-11(5-3-10)25-26(22,23)15-7-14-13(6-12(15)17)19-16(21)8-24-14/h2-7H,8H2,1H3,(H,18,20)(H,19,21)
InChIKeyHMKQJESAMVHMLA-UHFFFAOYSA-N
MW396.81 g/mol
LogP2.40
Rot. Bonds4

About (4-acetamidophenyl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate

(4-acetamidophenyl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate (PubChem CID 55682260) has the molecular formula C16H13ClN2O6S and a molecular weight of 396.81 g/mol. Its IUPAC name is (4-acetamidophenyl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate.

Molecular Properties

Compound Name(4-acetamidophenyl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate
PubChem CID55682260
Molecular FormulaC16H13ClN2O6S
Molecular Weight396.81 g/mol
Exact Mass396.02
IUPAC Name(4-acetamidophenyl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate
SMILESCC(=O)Nc1ccc(OS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)cc1
InChIInChI=1S/C16H13ClN2O6S/c1-9(20)18-10-2-4-11(5-3-10)25-26(22,23)15-7-14-13(6-12(15)17)19-16(21)8-24-14/h2-7H,8H2,1H3,(H,18,20)(H,19,21)
InChIKeyHMKQJESAMVHMLA-UHFFFAOYSA-N
XLogP2.40
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.81
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4-acetamidophenyl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate
CID 55681704
[3,5-bis(trifluoromethyl)phenyl] 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate
CID 55682181
(2-oxo-4-propylchromen-7-yl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate
CID 55682437
1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-ethylphenyl)piperidine-4-carboxamide
CID 46288744
N-(4-acetamidophenyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53023831
N-(3-chloro-4-methoxyphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 46288798
7-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-6-chloro-4H-1,4-benzoxazin-3-one
CID 22548480
(3R)-N-(3-chloro-4-methylphenyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053385
3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[4-(1,2-oxazol-5-yl)phenyl]propanamide
CID 20909815
6-chloro-7-(5-methylfuran-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43463618
N-(1,3-benzodioxol-5-yl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 46288787
N-(4-methoxyphenyl)-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 22548325

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate?
The IUPAC name of (4-acetamidophenyl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate (CID 55682260) is (4-acetamidophenyl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate.
What is the SMILES notation for (4-acetamidophenyl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate?
The canonical SMILES for (4-acetamidophenyl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate is CC(=O)Nc1ccc(OS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)cc1.
What is the InChIKey of (4-acetamidophenyl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate?
The InChIKey is HMKQJESAMVHMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O6S/c1-9(20)18-10-2-4-11(5-3-10)25-26(22,23)15-7-14-13(6-12(15)17)19-16(21)8-24-14/h2-7H,8H2,1H3,(H,18,20)(H,19,21).
What are the key properties of (4-acetamidophenyl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate?
(4-acetamidophenyl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate has a molecular weight of 396.81 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfonate is sourced from PubChem (CID 55682260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).