[(1R,4S,5Z,7S)-7-acetyloxy-5-[(4-methylphenyl)sulfonylhydrazinylidene]-2-oxabicyclo[2.2.1]heptan-1-yl]methyl acetate

C18H22N2O7S — CID 172923930

IUPAC[(1R,4S,5Z,7S)-7-acetyloxy-5-[(4-methylphenyl)sulfonylhydrazinylidene]-2-oxabicyclo[2.2.1]heptan-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]12C/C(=N/NS(=O)(=O)c3ccc(C)cc3)[C@@H](CO1)[C@@H]2OC(C)=O
InChIInChI=1S/C18H22N2O7S/c1-11-4-6-14(7-5-11)28(23,24)20-19-16-8-18(10-25-12(2)21)17(27-13(3)22)15(16)9-26-18/h4-7,15,17,20H,8-10H2,1-3H3/b19-16-/t15-,17+,18-/m1/s1
InChIKeyFQAJESYUDYFZMG-RQEGMVJYSA-N
MW410.45 g/mol
LogP0.91
Rot. Bonds6

About [(1R,4S,5Z,7S)-7-acetyloxy-5-[(4-methylphenyl)sulfonylhydrazinylidene]-2-oxabicyclo[2.2.1]heptan-1-yl]methyl acetate

[(1R,4S,5Z,7S)-7-acetyloxy-5-[(4-methylphenyl)sulfonylhydrazinylidene]-2-oxabicyclo[2.2.1]heptan-1-yl]methyl acetate (PubChem CID 172923930) has the molecular formula C18H22N2O7S and a molecular weight of 410.45 g/mol. Its IUPAC name is [(1R,4S,5Z,7S)-7-acetyloxy-5-[(4-methylphenyl)sulfonylhydrazinylidene]-2-oxabicyclo[2.2.1]heptan-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,4S,5Z,7S)-7-acetyloxy-5-[(4-methylphenyl)sulfonylhydrazinylidene]-2-oxabicyclo[2.2.1]heptan-1-yl]methyl acetate
PubChem CID172923930
Molecular FormulaC18H22N2O7S
Molecular Weight410.45 g/mol
Exact Mass410.11
IUPAC Name[(1R,4S,5Z,7S)-7-acetyloxy-5-[(4-methylphenyl)sulfonylhydrazinylidene]-2-oxabicyclo[2.2.1]heptan-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]12C/C(=N/NS(=O)(=O)c3ccc(C)cc3)[C@@H](CO1)[C@@H]2OC(C)=O
InChIInChI=1S/C18H22N2O7S/c1-11-4-6-14(7-5-11)28(23,24)20-19-16-8-18(10-25-12(2)21)17(27-13(3)22)15(16)9-26-18/h4-7,15,17,20H,8-10H2,1-3H3/b19-16-/t15-,17+,18-/m1/s1
InChIKeyFQAJESYUDYFZMG-RQEGMVJYSA-N
XLogP0.91
TPSA120.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 50.91
H-Bond Donors ≤ 51
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

4-methyl-N-[(Z)-[(1R,3R,6S,8S)-4-tricyclo[4.3.1.03,8]decanylidene]amino]benzenesulfonamide
CID 18389547
4-methyl-N-[(E)-[(1S,3R,6S,8S)-4-tricyclo[4.3.1.03,8]decanylidene]amino]benzenesulfonamide
CID 124772488
diethyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-[(4-methylphenyl)sulfonylhydrazinylidene]cyclohexane-1,3-dicarboxylate
CID 26433328
ethyl 3-[(4-methylphenyl)sulfonylhydrazinylidene]bicyclo[3.1.0]hexane-6-carboxylate
CID 151349571
[(1R,2S,3S,4S,5R,7S)-3,4-diacetyloxy-5-methyl-7-[(4-methylphenyl)sulfonylamino]-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 100960659
tert-butyl 6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-azaspiro[3.3]heptane-2-carboxylate
CID 164710501
4-methyl-N-[[(1S,4R,6S,9R)-12-[(4-methylphenyl)sulfonylhydrazinylidene]-5-tetracyclo[7.2.1.04,11.06,10]dodecanylidene]amino]benzenesulfonamide
CID 125034492
N-[(E)-[(1R,7S)-2-bicyclo[5.1.0]octanylidene]amino]-4-methylbenzenesulfonamide
CID 6860198
N-[(E)-[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]amino]-4-methylbenzenesulfonamide
CID 98513345
N-[(Z)-(4-chloro-2-bicyclo[2.2.1]heptanylidene)amino]-4-methylbenzenesulfonamide
CID 6509312
4-methyl-N-[(E)-3-tricyclo[3.3.1.02,8]non-6-enylideneamino]benzenesulfonamide
CID 13113777
N-[(E)-[(2R,3S)-2-ethyl-3-hydroxycyclohexylidene]amino]-4-methylbenzenesulfonamide
CID 91885680

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5Z,7S)-7-acetyloxy-5-[(4-methylphenyl)sulfonylhydrazinylidene]-2-oxabicyclo[2.2.1]heptan-1-yl]methyl acetate?
The IUPAC name of [(1R,4S,5Z,7S)-7-acetyloxy-5-[(4-methylphenyl)sulfonylhydrazinylidene]-2-oxabicyclo[2.2.1]heptan-1-yl]methyl acetate (CID 172923930) is [(1R,4S,5Z,7S)-7-acetyloxy-5-[(4-methylphenyl)sulfonylhydrazinylidene]-2-oxabicyclo[2.2.1]heptan-1-yl]methyl acetate.
What is the SMILES notation for [(1R,4S,5Z,7S)-7-acetyloxy-5-[(4-methylphenyl)sulfonylhydrazinylidene]-2-oxabicyclo[2.2.1]heptan-1-yl]methyl acetate?
The canonical SMILES for [(1R,4S,5Z,7S)-7-acetyloxy-5-[(4-methylphenyl)sulfonylhydrazinylidene]-2-oxabicyclo[2.2.1]heptan-1-yl]methyl acetate is CC(=O)OC[C@@]12C/C(=N/NS(=O)(=O)c3ccc(C)cc3)[C@@H](CO1)[C@@H]2OC(C)=O.
What is the InChIKey of [(1R,4S,5Z,7S)-7-acetyloxy-5-[(4-methylphenyl)sulfonylhydrazinylidene]-2-oxabicyclo[2.2.1]heptan-1-yl]methyl acetate?
The InChIKey is FQAJESYUDYFZMG-RQEGMVJYSA-N. The full InChI is InChI=1S/C18H22N2O7S/c1-11-4-6-14(7-5-11)28(23,24)20-19-16-8-18(10-25-12(2)21)17(27-13(3)22)15(16)9-26-18/h4-7,15,17,20H,8-10H2,1-3H3/b19-16-/t15-,17+,18-/m1/s1.
What are the key properties of [(1R,4S,5Z,7S)-7-acetyloxy-5-[(4-methylphenyl)sulfonylhydrazinylidene]-2-oxabicyclo[2.2.1]heptan-1-yl]methyl acetate?
[(1R,4S,5Z,7S)-7-acetyloxy-5-[(4-methylphenyl)sulfonylhydrazinylidene]-2-oxabicyclo[2.2.1]heptan-1-yl]methyl acetate has a molecular weight of 410.45 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5Z,7S)-7-acetyloxy-5-[(4-methylphenyl)sulfonylhydrazinylidene]-2-oxabicyclo[2.2.1]heptan-1-yl]methyl acetate is sourced from PubChem (CID 172923930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).