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

C24H23N3O5S — CID 27374756

IUPAC[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate
SMILESCc1ccc(CNC(=O)COC(=O)c2ccc([C@H]3Nc4ccccc4S(=O)(=O)N3)cc2)cc1
InChIInChI=1S/C24H23N3O5S/c1-16-6-8-17(9-7-16)14-25-22(28)15-32-24(29)19-12-10-18(11-13-19)23-26-20-4-2-3-5-21(20)33(30,31)27-23/h2-13,23,26-27H,14-15H2,1H3,(H,25,28)/t23-/m0/s1
InChIKeyRXLIIWZSUPYSJC-QHCPKHFHSA-N
MW465.53 g/mol
LogP2.87
Rot. Bonds6

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

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate (PubChem CID 27374756) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate.

Molecular Properties

Compound Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate
PubChem CID27374756
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate
SMILESCc1ccc(CNC(=O)COC(=O)c2ccc([C@H]3Nc4ccccc4S(=O)(=O)N3)cc2)cc1
InChIInChI=1S/C24H23N3O5S/c1-16-6-8-17(9-7-16)14-25-22(28)15-32-24(29)19-12-10-18(11-13-19)23-26-20-4-2-3-5-21(20)33(30,31)27-23/h2-13,23,26-27H,14-15H2,1H3,(H,25,28)/t23-/m0/s1
InChIKeyRXLIIWZSUPYSJC-QHCPKHFHSA-N
XLogP2.87
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-(benzylamino)-2-oxoethyl] 4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)benzoate
CID 46319173
(4-methylphenyl)methyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate
CID 27373779
1-O-methyl 4-O-[2-[(4-methylphenyl)methylamino]-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7296519
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-aminobenzoate
CID 23999522
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519187
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-ethoxybenzoate
CID 2521886
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 2512361
[2-(benzylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538376
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate
CID 2582048
[2-(benzylamino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8538197
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 8535459
[2-(benzylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386501

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate?
The IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate (CID 27374756) is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate.
What is the SMILES notation for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate?
The canonical SMILES for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate is Cc1ccc(CNC(=O)COC(=O)c2ccc([C@H]3Nc4ccccc4S(=O)(=O)N3)cc2)cc1.
What is the InChIKey of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate?
The InChIKey is RXLIIWZSUPYSJC-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-16-6-8-17(9-7-16)14-25-22(28)15-32-24(29)19-12-10-18(11-13-19)23-26-20-4-2-3-5-21(20)33(30,31)27-23/h2-13,23,26-27H,14-15H2,1H3,(H,25,28)/t23-/m0/s1.
What are the key properties of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate?
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate has a molecular weight of 465.53 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate is sourced from PubChem (CID 27374756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).