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

C23H21N3O5S — CID 92867853

IUPAC[2-(4-methylanilino)-2-oxoethyl] 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc([C@@H]3Nc4ccccc4S(=O)(=O)N3)cc2)cc1
InChIInChI=1S/C23H21N3O5S/c1-15-6-12-18(13-7-15)24-21(27)14-31-23(28)17-10-8-16(9-11-17)22-25-19-4-2-3-5-20(19)32(29,30)26-22/h2-13,22,25-26H,14H2,1H3,(H,24,27)/t22-/m1/s1
InChIKeyCQFSNUWCQFAWTL-JOCHJYFZSA-N
MW451.50 g/mol
LogP3.19
Rot. Bonds5

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

[2-(4-methylanilino)-2-oxoethyl] 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate (PubChem CID 92867853) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate
PubChem CID92867853
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc([C@@H]3Nc4ccccc4S(=O)(=O)N3)cc2)cc1
InChIInChI=1S/C23H21N3O5S/c1-15-6-12-18(13-7-15)24-21(27)14-31-23(28)17-10-8-16(9-11-17)22-25-19-4-2-3-5-20(19)32(29,30)26-22/h2-13,22,25-26H,14H2,1H3,(H,24,27)/t22-/m1/s1
InChIKeyCQFSNUWCQFAWTL-JOCHJYFZSA-N
XLogP3.19
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-(4-methylanilino)-2-oxoethyl] 4-[(3R)-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
(4-methylphenyl)methyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate
CID 27373779
ethyl 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate
CID 92867827
[2-(4-methylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 4854474
[2-(4-methylanilino)-2-oxoethyl] 3H-benzimidazole-5-carboxylate
CID 23773440
[2-(4-methylanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 17423458
[2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592589
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 4-aminobenzoate
CID 7781322
[2-(2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 2378879
[2-(4-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23763939
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-methylbenzoate
CID 7971864

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate (CID 92867853) is [2-(4-methylanilino)-2-oxoethyl] 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate is Cc1ccc(NC(=O)COC(=O)c2ccc([C@@H]3Nc4ccccc4S(=O)(=O)N3)cc2)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate?
The InChIKey is CQFSNUWCQFAWTL-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H21N3O5S/c1-15-6-12-18(13-7-15)24-21(27)14-31-23(28)17-10-8-16(9-11-17)22-25-19-4-2-3-5-20(19)32(29,30)26-22/h2-13,22,25-26H,14H2,1H3,(H,24,27)/t22-/m1/s1.
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate?
[2-(4-methylanilino)-2-oxoethyl] 4-[(3R)-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 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate is sourced from PubChem (CID 92867853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).