ethyl (2Z)-2-[[2-methylsulfonyloxy-4-[(5-methylsulfonyl-2-pyridinyl)oxy]phenyl]hydrazinylidene]propanoate

C18H21N3O8S2 — CID 87275550

IUPACethyl (2Z)-2-[[2-methylsulfonyloxy-4-[(5-methylsulfonyl-2-pyridinyl)oxy]phenyl]hydrazinylidene]propanoate
SMILESCCOC(=O)/C(C)=N\Nc1ccc(Oc2ccc(S(C)(=O)=O)cn2)cc1OS(C)(=O)=O
InChIInChI=1S/C18H21N3O8S2/c1-5-27-18(22)12(2)20-21-15-8-6-13(10-16(15)29-31(4,25)26)28-17-9-7-14(11-19-17)30(3,23)24/h6-11,21H,5H2,1-4H3/b20-12-
InChIKeyJGKXUGXJBYUULB-NDENLUEZSA-N
MW471.51 g/mol
LogP1.97
Rot. Bonds9

About ethyl (2Z)-2-[[2-methylsulfonyloxy-4-[(5-methylsulfonyl-2-pyridinyl)oxy]phenyl]hydrazinylidene]propanoate

ethyl (2Z)-2-[[2-methylsulfonyloxy-4-[(5-methylsulfonyl-2-pyridinyl)oxy]phenyl]hydrazinylidene]propanoate (PubChem CID 87275550) has the molecular formula C18H21N3O8S2 and a molecular weight of 471.51 g/mol. Its IUPAC name is ethyl (2Z)-2-[[2-methylsulfonyloxy-4-[(5-methylsulfonyl-2-pyridinyl)oxy]phenyl]hydrazinylidene]propanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-[[2-methylsulfonyloxy-4-[(5-methylsulfonyl-2-pyridinyl)oxy]phenyl]hydrazinylidene]propanoate
PubChem CID87275550
Molecular FormulaC18H21N3O8S2
Molecular Weight471.51 g/mol
Exact Mass471.08
IUPAC Nameethyl (2Z)-2-[[2-methylsulfonyloxy-4-[(5-methylsulfonyl-2-pyridinyl)oxy]phenyl]hydrazinylidene]propanoate
SMILESCCOC(=O)/C(C)=N\Nc1ccc(Oc2ccc(S(C)(=O)=O)cn2)cc1OS(C)(=O)=O
InChIInChI=1S/C18H21N3O8S2/c1-5-27-18(22)12(2)20-21-15-8-6-13(10-16(15)29-31(4,25)26)28-17-9-7-14(11-19-17)30(3,23)24/h6-11,21H,5H2,1-4H3/b20-12-
InChIKeyJGKXUGXJBYUULB-NDENLUEZSA-N
XLogP1.97
TPSA150.32 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[[2-methylsulfonyloxy-4-[(5-methylsulfonyl-2-pyridinyl)oxy]phenyl]hydrazinylidene]propanoate?
The IUPAC name of ethyl (2Z)-2-[[2-methylsulfonyloxy-4-[(5-methylsulfonyl-2-pyridinyl)oxy]phenyl]hydrazinylidene]propanoate (CID 87275550) is ethyl (2Z)-2-[[2-methylsulfonyloxy-4-[(5-methylsulfonyl-2-pyridinyl)oxy]phenyl]hydrazinylidene]propanoate.
What is the SMILES notation for ethyl (2Z)-2-[[2-methylsulfonyloxy-4-[(5-methylsulfonyl-2-pyridinyl)oxy]phenyl]hydrazinylidene]propanoate?
The canonical SMILES for ethyl (2Z)-2-[[2-methylsulfonyloxy-4-[(5-methylsulfonyl-2-pyridinyl)oxy]phenyl]hydrazinylidene]propanoate is CCOC(=O)/C(C)=N\Nc1ccc(Oc2ccc(S(C)(=O)=O)cn2)cc1OS(C)(=O)=O.
What is the InChIKey of ethyl (2Z)-2-[[2-methylsulfonyloxy-4-[(5-methylsulfonyl-2-pyridinyl)oxy]phenyl]hydrazinylidene]propanoate?
The InChIKey is JGKXUGXJBYUULB-NDENLUEZSA-N. The full InChI is InChI=1S/C18H21N3O8S2/c1-5-27-18(22)12(2)20-21-15-8-6-13(10-16(15)29-31(4,25)26)28-17-9-7-14(11-19-17)30(3,23)24/h6-11,21H,5H2,1-4H3/b20-12-.
What are the key properties of ethyl (2Z)-2-[[2-methylsulfonyloxy-4-[(5-methylsulfonyl-2-pyridinyl)oxy]phenyl]hydrazinylidene]propanoate?
ethyl (2Z)-2-[[2-methylsulfonyloxy-4-[(5-methylsulfonyl-2-pyridinyl)oxy]phenyl]hydrazinylidene]propanoate has a molecular weight of 471.51 g/mol, XLogP of 1.97, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[[2-methylsulfonyloxy-4-[(5-methylsulfonyl-2-pyridinyl)oxy]phenyl]hydrazinylidene]propanoate is sourced from PubChem (CID 87275550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).