methyl 2-[2-(2-methylsulfonylphenyl)iminohydrazinyl]benzoate

C15H15N3O4S — CID 100975507

IUPACmethyl 2-[2-(2-methylsulfonylphenyl)iminohydrazinyl]benzoate
SMILESCOC(=O)c1ccccc1N/N=N/c1ccccc1S(C)(=O)=O
InChIInChI=1S/C15H15N3O4S/c1-22-15(19)11-7-3-4-8-12(11)16-18-17-13-9-5-6-10-14(13)23(2,20)21/h3-10H,1-2H3,(H,16,17)
InChIKeyCNZCOKYNGXIWEU-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.99
Rot. Bonds5

About methyl 2-[2-(2-methylsulfonylphenyl)iminohydrazinyl]benzoate

methyl 2-[2-(2-methylsulfonylphenyl)iminohydrazinyl]benzoate (PubChem CID 100975507) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is methyl 2-[2-(2-methylsulfonylphenyl)iminohydrazinyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(2-methylsulfonylphenyl)iminohydrazinyl]benzoate
PubChem CID100975507
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Namemethyl 2-[2-(2-methylsulfonylphenyl)iminohydrazinyl]benzoate
SMILESCOC(=O)c1ccccc1N/N=N/c1ccccc1S(C)(=O)=O
InChIInChI=1S/C15H15N3O4S/c1-22-15(19)11-7-3-4-8-12(11)16-18-17-13-9-5-6-10-14(13)23(2,20)21/h3-10H,1-2H3,(H,16,17)
InChIKeyCNZCOKYNGXIWEU-UHFFFAOYSA-N
XLogP2.99
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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methyl 2-[(2-methoxycarbonylphenyl)sulfamoylmethylsulfonylamino]benzoate
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di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-hydrazinylbenzoate;hydrochloride
CID 71758151
methyl 2-(methylamino)benzoate;hydrochloride
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methyl N-(2-methylsulfonylphenyl)carbamate
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dimethyl benzene-1,2-dicarboxylate;methane
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methyl 2-(2,2-dimethylpropanoylamino)benzoate
CID 546733
methyl 2-(2,2-dimethylpropylamino)benzoate
CID 61325547
methyl 2-methyl-6-methylsulfonylbenzoate
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methyl 2-(methoxycarbonylsulfamoylamino)benzoate
CID 115872550

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-methylsulfonylphenyl)iminohydrazinyl]benzoate?
The IUPAC name of methyl 2-[2-(2-methylsulfonylphenyl)iminohydrazinyl]benzoate (CID 100975507) is methyl 2-[2-(2-methylsulfonylphenyl)iminohydrazinyl]benzoate.
What is the SMILES notation for methyl 2-[2-(2-methylsulfonylphenyl)iminohydrazinyl]benzoate?
The canonical SMILES for methyl 2-[2-(2-methylsulfonylphenyl)iminohydrazinyl]benzoate is COC(=O)c1ccccc1N/N=N/c1ccccc1S(C)(=O)=O.
What is the InChIKey of methyl 2-[2-(2-methylsulfonylphenyl)iminohydrazinyl]benzoate?
The InChIKey is CNZCOKYNGXIWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S/c1-22-15(19)11-7-3-4-8-12(11)16-18-17-13-9-5-6-10-14(13)23(2,20)21/h3-10H,1-2H3,(H,16,17).
What are the key properties of methyl 2-[2-(2-methylsulfonylphenyl)iminohydrazinyl]benzoate?
methyl 2-[2-(2-methylsulfonylphenyl)iminohydrazinyl]benzoate has a molecular weight of 333.37 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-methylsulfonylphenyl)iminohydrazinyl]benzoate is sourced from PubChem (CID 100975507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).