dimethyl 2-[(4-methylphenyl)sulfonylhydrazinylidene]butanedioate

C13H16N2O6S — CID 2798179

IUPACdimethyl 2-[(4-methylphenyl)sulfonylhydrazinylidene]butanedioate
SMILESCOC(=O)CC(=NNS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C13H16N2O6S/c1-9-4-6-10(7-5-9)22(18,19)15-14-11(13(17)21-3)8-12(16)20-2/h4-7,15H,8H2,1-3H3
InChIKeyPPPCBSPJFJVODX-UHFFFAOYSA-N
MW328.35 g/mol
LogP0.37
Rot. Bonds6

About dimethyl 2-[(4-methylphenyl)sulfonylhydrazinylidene]butanedioate

dimethyl 2-[(4-methylphenyl)sulfonylhydrazinylidene]butanedioate (PubChem CID 2798179) has the molecular formula C13H16N2O6S and a molecular weight of 328.35 g/mol. Its IUPAC name is dimethyl 2-[(4-methylphenyl)sulfonylhydrazinylidene]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[(4-methylphenyl)sulfonylhydrazinylidene]butanedioate
PubChem CID2798179
Molecular FormulaC13H16N2O6S
Molecular Weight328.35 g/mol
Exact Mass328.07
IUPAC Namedimethyl 2-[(4-methylphenyl)sulfonylhydrazinylidene]butanedioate
SMILESCOC(=O)CC(=NNS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C13H16N2O6S/c1-9-4-6-10(7-5-9)22(18,19)15-14-11(13(17)21-3)8-12(16)20-2/h4-7,15H,8H2,1-3H3
InChIKeyPPPCBSPJFJVODX-UHFFFAOYSA-N
XLogP0.37
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(2,2-dimethylpentan-3-ylideneamino)-4-methylbenzenesulfonamide
CID 165343830
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-methylbenzenesulfonamide
CID 6173114
N-[(Z)-[(4E)-3-hydroxyimino-4-[(4-methylphenyl)sulfonylhydrazinylidene]pentan-2-ylidene]amino]-4-methylbenzenesulfonamide
CID 136734384
methyl N-(4-methylphenyl)sulfonyl-4-oxo-4-phenylbutanehydrazonate
CID 118198075
N-[(Z)-(1-dimethoxyphosphoryl-2,3-dimethylbut-2-enylidene)amino]-4-methylbenzenesulfonamide
CID 134877215
(2Z)-4-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylhydrazinylidene]butanoic acid
CID 155250918
ethyl (2Z)-2-(2-bromo-6-methoxy-4-methylphenyl)-2-[(4-methylphenyl)sulfonylhydrazinylidene]acetate
CID 23628624
4-methyl-N-[(E)-1,1,1-trichloropropan-2-ylideneamino]benzenesulfonamide
CID 134897096
N-(4-methylphenyl)sulfonyl-2-oxoethanehydrazonoyl chloride
CID 57088982
N-[(E)-1,1-dichlorobutan-2-ylideneamino]-4-methylbenzenesulfonamide
CID 11278280
dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140
4-ethyl-N'-[(4-methylphenyl)sulfonylamino]hexanimidamide
CID 175236045

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4-methylphenyl)sulfonylhydrazinylidene]butanedioate?
The IUPAC name of dimethyl 2-[(4-methylphenyl)sulfonylhydrazinylidene]butanedioate (CID 2798179) is dimethyl 2-[(4-methylphenyl)sulfonylhydrazinylidene]butanedioate.
What is the SMILES notation for dimethyl 2-[(4-methylphenyl)sulfonylhydrazinylidene]butanedioate?
The canonical SMILES for dimethyl 2-[(4-methylphenyl)sulfonylhydrazinylidene]butanedioate is COC(=O)CC(=NNS(=O)(=O)c1ccc(C)cc1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(4-methylphenyl)sulfonylhydrazinylidene]butanedioate?
The InChIKey is PPPCBSPJFJVODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6S/c1-9-4-6-10(7-5-9)22(18,19)15-14-11(13(17)21-3)8-12(16)20-2/h4-7,15H,8H2,1-3H3.
What are the key properties of dimethyl 2-[(4-methylphenyl)sulfonylhydrazinylidene]butanedioate?
dimethyl 2-[(4-methylphenyl)sulfonylhydrazinylidene]butanedioate has a molecular weight of 328.35 g/mol, XLogP of 0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4-methylphenyl)sulfonylhydrazinylidene]butanedioate is sourced from PubChem (CID 2798179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).