[2-(benzylamino)-2-oxoethyl] 4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)benzoate

C23H21N3O5S — CID 46319173

IUPAC[2-(benzylamino)-2-oxoethyl] 4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)benzoate
SMILESO=C(COC(=O)c1ccc(C2Nc3ccccc3S(=O)(=O)N2)cc1)NCc1ccccc1
InChIInChI=1S/C23H21N3O5S/c27-21(24-14-16-6-2-1-3-7-16)15-31-23(28)18-12-10-17(11-13-18)22-25-19-8-4-5-9-20(19)32(29,30)26-22/h1-13,22,25-26H,14-15H2,(H,24,27)
InChIKeyQFMJWZFNHRBNLR-UHFFFAOYSA-N
MW451.50 g/mol
LogP2.56
Rot. Bonds6

About [2-(benzylamino)-2-oxoethyl] 4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)benzoate

[2-(benzylamino)-2-oxoethyl] 4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)benzoate (PubChem CID 46319173) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)benzoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)benzoate
PubChem CID46319173
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Name[2-(benzylamino)-2-oxoethyl] 4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)benzoate
SMILESO=C(COC(=O)c1ccc(C2Nc3ccccc3S(=O)(=O)N2)cc1)NCc1ccccc1
InChIInChI=1S/C23H21N3O5S/c27-21(24-14-16-6-2-1-3-7-16)15-31-23(28)18-12-10-17(11-13-18)22-25-19-8-4-5-9-20(19)32(29,30)26-22/h1-13,22,25-26H,14-15H2,(H,24,27)
InChIKeyQFMJWZFNHRBNLR-UHFFFAOYSA-N
XLogP2.56
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-(benzylamino)-2-oxoethyl] 4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)benzoate with MolForge

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Related Compounds

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate
CID 27374756
[2-(4-methylanilino)-2-oxoethyl] 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate
CID 92867853
[2-(benzylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538376
[2-(benzylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8594859
[2-(benzylamino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 4803829
[2-(benzylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 2353376
[2-(benzylamino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8538197
[2-(benzylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834058
[2-(benzylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386501
[2-(benzylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2357803
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] benzoate
CID 7514858
[2-(benzylamino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2350078

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)benzoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)benzoate (CID 46319173) is [2-(benzylamino)-2-oxoethyl] 4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)benzoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)benzoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)benzoate is O=C(COC(=O)c1ccc(C2Nc3ccccc3S(=O)(=O)N2)cc1)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)benzoate?
The InChIKey is QFMJWZFNHRBNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S/c27-21(24-14-16-6-2-1-3-7-16)15-31-23(28)18-12-10-17(11-13-18)22-25-19-8-4-5-9-20(19)32(29,30)26-22/h1-13,22,25-26H,14-15H2,(H,24,27).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)benzoate?
[2-(benzylamino)-2-oxoethyl] 4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)benzoate has a molecular weight of 451.50 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)benzoate is sourced from PubChem (CID 46319173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).