N-[(4-chlorophenyl)methyl]-3-morpholin-4-ylbenzamide;3-oxo-4H-1,4-benzoxazine-6-sulfonic acid

C26H26ClN3O7S — CID 87501405

IUPACN-[(4-chlorophenyl)methyl]-3-morpholin-4-ylbenzamide;3-oxo-4H-1,4-benzoxazine-6-sulfonic acid
SMILESO=C(NCc1ccc(Cl)cc1)c1cccc(N2CCOCC2)c1.O=C1COc2ccc(S(=O)(=O)O)cc2N1
InChIInChI=1S/C18H19ClN2O2.C8H7NO5S/c19-16-6-4-14(5-7-16)13-20-18(22)15-2-1-3-17(12-15)21-8-10-23-11-9-21;10-8-4-14-7-2-1-5(15(11,12)13)3-6(7)9-8/h1-7,12H,8-11,13H2,(H,20,22);1-3H,4H2,(H,9,10)(H,11,12,13)
InChIKeyWFUJSFASSOSKLY-UHFFFAOYSA-N
MW560.03 g/mol
LogP3.37
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-3-morpholin-4-ylbenzamide;3-oxo-4H-1,4-benzoxazine-6-sulfonic acid

N-[(4-chlorophenyl)methyl]-3-morpholin-4-ylbenzamide;3-oxo-4H-1,4-benzoxazine-6-sulfonic acid (PubChem CID 87501405) has the molecular formula C26H26ClN3O7S and a molecular weight of 560.03 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-morpholin-4-ylbenzamide;3-oxo-4H-1,4-benzoxazine-6-sulfonic acid.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-morpholin-4-ylbenzamide;3-oxo-4H-1,4-benzoxazine-6-sulfonic acid
PubChem CID87501405
Molecular FormulaC26H26ClN3O7S
Molecular Weight560.03 g/mol
Exact Mass559.12
IUPAC NameN-[(4-chlorophenyl)methyl]-3-morpholin-4-ylbenzamide;3-oxo-4H-1,4-benzoxazine-6-sulfonic acid
SMILESO=C(NCc1ccc(Cl)cc1)c1cccc(N2CCOCC2)c1.O=C1COc2ccc(S(=O)(=O)O)cc2N1
InChIInChI=1S/C18H19ClN2O2.C8H7NO5S/c19-16-6-4-14(5-7-16)13-20-18(22)15-2-1-3-17(12-15)21-8-10-23-11-9-21;10-8-4-14-7-2-1-5(15(11,12)13)3-6(7)9-8/h1-7,12H,8-11,13H2,(H,20,22);1-3H,4H2,(H,9,10)(H,11,12,13)
InChIKeyWFUJSFASSOSKLY-UHFFFAOYSA-N
XLogP3.37
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.03
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze N-[(4-chlorophenyl)methyl]-3-morpholin-4-ylbenzamide;3-oxo-4H-1,4-benzoxazine-6-sulfonic acid 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

N-[(4-chlorophenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 110763970
N-[(4-chlorophenyl)methyl]-2-[methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]acetamide
CID 22582558
N-[(4-fluorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53013560
N-(1,3-benzodioxol-5-ylmethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 847892
3-bromo-N-[(4-morpholin-4-ylphenyl)methyl]benzamide
CID 110405123
3-iodo-N-[(4-morpholin-4-ylphenyl)methyl]benzamide
CID 95130808
N-[(4-morpholin-4-ylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
CID 50946109
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3-(1H-pyrazol-5-yl)benzamide
CID 59802661
4-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide
CID 110738398
N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110746360
N-[(2-chlorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53023814
3-oxo-N-[(1-phenylpyrazol-4-yl)methyl]-4H-1,4-benzoxazine-6-carboxamide
CID 17459376

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-morpholin-4-ylbenzamide;3-oxo-4H-1,4-benzoxazine-6-sulfonic acid?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-morpholin-4-ylbenzamide;3-oxo-4H-1,4-benzoxazine-6-sulfonic acid (CID 87501405) is N-[(4-chlorophenyl)methyl]-3-morpholin-4-ylbenzamide;3-oxo-4H-1,4-benzoxazine-6-sulfonic acid.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-morpholin-4-ylbenzamide;3-oxo-4H-1,4-benzoxazine-6-sulfonic acid?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-morpholin-4-ylbenzamide;3-oxo-4H-1,4-benzoxazine-6-sulfonic acid is O=C(NCc1ccc(Cl)cc1)c1cccc(N2CCOCC2)c1.O=C1COc2ccc(S(=O)(=O)O)cc2N1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-morpholin-4-ylbenzamide;3-oxo-4H-1,4-benzoxazine-6-sulfonic acid?
The InChIKey is WFUJSFASSOSKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2.C8H7NO5S/c19-16-6-4-14(5-7-16)13-20-18(22)15-2-1-3-17(12-15)21-8-10-23-11-9-21;10-8-4-14-7-2-1-5(15(11,12)13)3-6(7)9-8/h1-7,12H,8-11,13H2,(H,20,22);1-3H,4H2,(H,9,10)(H,11,12,13).
What are the key properties of N-[(4-chlorophenyl)methyl]-3-morpholin-4-ylbenzamide;3-oxo-4H-1,4-benzoxazine-6-sulfonic acid?
N-[(4-chlorophenyl)methyl]-3-morpholin-4-ylbenzamide;3-oxo-4H-1,4-benzoxazine-6-sulfonic acid has a molecular weight of 560.03 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-morpholin-4-ylbenzamide;3-oxo-4H-1,4-benzoxazine-6-sulfonic acid is sourced from PubChem (CID 87501405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).