ethyl 3-[(4-methylphenyl)sulfonylhydrazinylidene]bicyclo[3.1.0]hexane-6-carboxylate

C16H20N2O4S — CID 151349571

IUPACethyl 3-[(4-methylphenyl)sulfonylhydrazinylidene]bicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1C2CC(=NNS(=O)(=O)c3ccc(C)cc3)CC21
InChIInChI=1S/C16H20N2O4S/c1-3-22-16(19)15-13-8-11(9-14(13)15)17-18-23(20,21)12-6-4-10(2)5-7-12/h4-7,13-15,18H,3,8-9H2,1-2H3/b17-11-
InChIKeyOMERLOXSBIAWCA-BOPFTXTBSA-N
MW336.41 g/mol
LogP1.85
Rot. Bonds5

About ethyl 3-[(4-methylphenyl)sulfonylhydrazinylidene]bicyclo[3.1.0]hexane-6-carboxylate

ethyl 3-[(4-methylphenyl)sulfonylhydrazinylidene]bicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 151349571) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is ethyl 3-[(4-methylphenyl)sulfonylhydrazinylidene]bicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-methylphenyl)sulfonylhydrazinylidene]bicyclo[3.1.0]hexane-6-carboxylate
PubChem CID151349571
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Nameethyl 3-[(4-methylphenyl)sulfonylhydrazinylidene]bicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)C1C2CC(=NNS(=O)(=O)c3ccc(C)cc3)CC21
InChIInChI=1S/C16H20N2O4S/c1-3-22-16(19)15-13-8-11(9-14(13)15)17-18-23(20,21)12-6-4-10(2)5-7-12/h4-7,13-15,18H,3,8-9H2,1-2H3/b17-11-
InChIKeyOMERLOXSBIAWCA-BOPFTXTBSA-N
XLogP1.85
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

diethyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-[(4-methylphenyl)sulfonylhydrazinylidene]cyclohexane-1,3-dicarboxylate
CID 26433328
N-[[3-[dideuterio(phenylmethoxy)methyl]cyclobutylidene]amino]-4-methylbenzenesulfonamide
CID 177250959
4-methyl-N-[(Z)-3-tricyclo[2.2.1.02,6]heptanylideneamino]benzenesulfonamide
CID 54601490
tert-butyl 6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-azaspiro[3.3]heptane-2-carboxylate
CID 164710501
4-methyl-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]benzenesulfonamide
CID 7115137
tert-butyl N-methyl-N-[(3Z)-3-[(4-methylphenyl)sulfonylhydrazinylidene]cyclopentyl]carbamate
CID 172552285
N-[(4,4-dimethylcyclohexylidene)amino]-4-methylbenzenesulfonamide
CID 59365939
4-methylbenzenesulfonohydrazide
CID 15303
ethyl 2,2-bis[(4-methylphenyl)sulfonylamino]acetate
CID 11133698
methyl (4E)-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzothiophene-6-carboxylate
CID 6391221
methyl 4-[(4-methylphenyl)sulfonylhydrazinylidene]-2,3-dihydro-1H-naphthalene-2-carboxylate
CID 4597154
ethyl (2R,3R,4R)-3-methyl-4-[(4-methylphenyl)sulfonylamino]-5-oxooxolane-2-carboxylate
CID 11210015

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-methylphenyl)sulfonylhydrazinylidene]bicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl 3-[(4-methylphenyl)sulfonylhydrazinylidene]bicyclo[3.1.0]hexane-6-carboxylate (CID 151349571) is ethyl 3-[(4-methylphenyl)sulfonylhydrazinylidene]bicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl 3-[(4-methylphenyl)sulfonylhydrazinylidene]bicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl 3-[(4-methylphenyl)sulfonylhydrazinylidene]bicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)C1C2CC(=NNS(=O)(=O)c3ccc(C)cc3)CC21.
What is the InChIKey of ethyl 3-[(4-methylphenyl)sulfonylhydrazinylidene]bicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is OMERLOXSBIAWCA-BOPFTXTBSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-3-22-16(19)15-13-8-11(9-14(13)15)17-18-23(20,21)12-6-4-10(2)5-7-12/h4-7,13-15,18H,3,8-9H2,1-2H3/b17-11-.
What are the key properties of ethyl 3-[(4-methylphenyl)sulfonylhydrazinylidene]bicyclo[3.1.0]hexane-6-carboxylate?
ethyl 3-[(4-methylphenyl)sulfonylhydrazinylidene]bicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-methylphenyl)sulfonylhydrazinylidene]bicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 151349571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).