dipropan-2-yl (6E)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate

C28H36N2O7S — CID 16766012

IUPACdipropan-2-yl (6E)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate
SMILESCc1ccc(S(=O)(=O)N/N=C2\CC(C)(O)C(C(=O)OC(C)C)C(c3ccccc3)C2C(=O)OC(C)C)cc1
InChIInChI=1S/C28H36N2O7S/c1-17(2)36-26(31)24-22(29-30-38(34,35)21-14-12-19(5)13-15-21)16-28(6,33)25(27(32)37-18(3)4)23(24)20-10-8-7-9-11-20/h7-15,17-18,23-25,30,33H,16H2,1-6H3/b29-22+
InChIKeyXCZXVTOPRQWHIW-QUPMIFSKSA-N
MW544.67 g/mol
LogP3.70
Rot. Bonds8

About dipropan-2-yl (6E)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate

dipropan-2-yl (6E)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate (PubChem CID 16766012) has the molecular formula C28H36N2O7S and a molecular weight of 544.67 g/mol. Its IUPAC name is dipropan-2-yl (6E)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl (6E)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate
PubChem CID16766012
Molecular FormulaC28H36N2O7S
Molecular Weight544.67 g/mol
Exact Mass544.22
IUPAC Namedipropan-2-yl (6E)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate
SMILESCc1ccc(S(=O)(=O)N/N=C2\CC(C)(O)C(C(=O)OC(C)C)C(c3ccccc3)C2C(=O)OC(C)C)cc1
InChIInChI=1S/C28H36N2O7S/c1-17(2)36-26(31)24-22(29-30-38(34,35)21-14-12-19(5)13-15-21)16-28(6,33)25(27(32)37-18(3)4)23(24)20-10-8-7-9-11-20/h7-15,17-18,23-25,30,33H,16H2,1-6H3/b29-22+
InChIKeyXCZXVTOPRQWHIW-QUPMIFSKSA-N
XLogP3.70
TPSA131.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.67
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

ditert-butyl (1S,2R,3R,4R,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate
CID 98081159
diethyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-[(4-methylphenyl)sulfonylhydrazinylidene]cyclohexane-1,3-dicarboxylate
CID 26433328
ditert-butyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-(3-nitrophenyl)cyclohexane-1,3-dicarboxylate
CID 100810218
dipropan-2-yl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 1119677
dimethyl (1S,2R,3R,4S,6Z)-4-hydroxy-4-methyl-2-phenyl-6-(phenylhydrazinylidene)cyclohexane-1,3-dicarboxylate
CID 98742982
dimethyl (1R,2S,3S,4S,6Z)-4-hydroxy-4-methyl-2-phenyl-6-(phenylhydrazinylidene)cyclohexane-1,3-dicarboxylate
CID 51688439
dipropan-2-yl 4-hydroxy-2-(4-methoxycarbonylphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 4527695
dipropan-2-yl 2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 2878225
dimethyl (1R,2R,3S,4R)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 11877832
dipropan-2-yl (1S,2S,3R,4S)-4-hydroxy-4-methyl-2-(3-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 42562699
methyl 4-[(4-methylphenyl)sulfonylhydrazinylidene]-2,3-dihydro-1H-naphthalene-2-carboxylate
CID 4597154
4-methyl-N-[(4-phenylcyclohexylidene)amino]benzenesulfonamide
CID 3540750

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (6E)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate?
The IUPAC name of dipropan-2-yl (6E)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate (CID 16766012) is dipropan-2-yl (6E)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate.
What is the SMILES notation for dipropan-2-yl (6E)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate?
The canonical SMILES for dipropan-2-yl (6E)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate is Cc1ccc(S(=O)(=O)N/N=C2\CC(C)(O)C(C(=O)OC(C)C)C(c3ccccc3)C2C(=O)OC(C)C)cc1.
What is the InChIKey of dipropan-2-yl (6E)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate?
The InChIKey is XCZXVTOPRQWHIW-QUPMIFSKSA-N. The full InChI is InChI=1S/C28H36N2O7S/c1-17(2)36-26(31)24-22(29-30-38(34,35)21-14-12-19(5)13-15-21)16-28(6,33)25(27(32)37-18(3)4)23(24)20-10-8-7-9-11-20/h7-15,17-18,23-25,30,33H,16H2,1-6H3/b29-22+.
What are the key properties of dipropan-2-yl (6E)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate?
dipropan-2-yl (6E)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate has a molecular weight of 544.67 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (6E)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-phenylcyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 16766012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).