[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate

C23H21N3O5S — CID 46792804

IUPAC[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
SMILESCc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)NN=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H21N3O5S/c1-16-12-13-19(32(24,29)30)14-20(16)23(28)31-15-21(27)25-26-22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-14H,15H2,1H3,(H,25,27)(H2,24,29,30)
InChIKeyIIAKIQOJQNWWTL-UHFFFAOYSA-N
MW451.50 g/mol
LogP2.37
Rot. Bonds7

About [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate

[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate (PubChem CID 46792804) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
PubChem CID46792804
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Name[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
SMILESCc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)NN=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H21N3O5S/c1-16-12-13-19(32(24,29)30)14-20(16)23(28)31-15-21(27)25-26-22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-14H,15H2,1H3,(H,25,27)(H2,24,29,30)
InChIKeyIIAKIQOJQNWWTL-UHFFFAOYSA-N
XLogP2.37
TPSA127.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-methyl-5-sulfamoylbenzoate
CID 42985631
(2-benzamido-2-oxoethyl) 2-methyl-5-methylsulfonylbenzoate
CID 7849505
[2-oxo-2-(2-phenoxyanilino)ethyl] 2-methyl-5-sulfamoylbenzoate
CID 31653771
[2-oxo-2-[(1-phenylcyclopropyl)methylamino]ethyl] 2-methyl-5-sulfamoylbenzoate
CID 55525907
[2-(5-methylhexan-2-ylamino)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 43033083
[2-(cyclohexylamino)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 55320965
N-(2-benzamidoethyl)-2-methyl-5-sulfamoylbenzamide
CID 38196154
[2-(cyclohexanecarbonylamino)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 55320891
[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 8850680
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 31682557
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 42985823
(2-benzamido-2-oxoethyl) 2,5-dimethylbenzoate
CID 2519727

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate?
The IUPAC name of [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate (CID 46792804) is [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate.
What is the SMILES notation for [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate?
The canonical SMILES for [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate is Cc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)NN=C(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate?
The InChIKey is IIAKIQOJQNWWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S/c1-16-12-13-19(32(24,29)30)14-20(16)23(28)31-15-21(27)25-26-22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-14H,15H2,1H3,(H,25,27)(H2,24,29,30).
What are the key properties of [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate?
[2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate has a molecular weight of 451.50 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzhydrylidenehydrazinyl)-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate is sourced from PubChem (CID 46792804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).