methyl 5-[2-(4-methylphenyl)sulfonylhydrazinyl]-5-phenylpent-4-enoate

C19H22N2O4S — CID 91174347

IUPACmethyl 5-[2-(4-methylphenyl)sulfonylhydrazinyl]-5-phenylpent-4-enoate
SMILESCOC(=O)CCC=C(NNS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C19H22N2O4S/c1-15-11-13-17(14-12-15)26(23,24)21-20-18(9-6-10-19(22)25-2)16-7-4-3-5-8-16/h3-5,7-9,11-14,20-21H,6,10H2,1-2H3
InChIKeyANDXBCYUMNPWKI-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.77
Rot. Bonds8

About methyl 5-[2-(4-methylphenyl)sulfonylhydrazinyl]-5-phenylpent-4-enoate

methyl 5-[2-(4-methylphenyl)sulfonylhydrazinyl]-5-phenylpent-4-enoate (PubChem CID 91174347) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is methyl 5-[2-(4-methylphenyl)sulfonylhydrazinyl]-5-phenylpent-4-enoate.

Molecular Properties

Compound Namemethyl 5-[2-(4-methylphenyl)sulfonylhydrazinyl]-5-phenylpent-4-enoate
PubChem CID91174347
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Namemethyl 5-[2-(4-methylphenyl)sulfonylhydrazinyl]-5-phenylpent-4-enoate
SMILESCOC(=O)CCC=C(NNS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C19H22N2O4S/c1-15-11-13-17(14-12-15)26(23,24)21-20-18(9-6-10-19(22)25-2)16-7-4-3-5-8-16/h3-5,7-9,11-14,20-21H,6,10H2,1-2H3
InChIKeyANDXBCYUMNPWKI-UHFFFAOYSA-N
XLogP2.77
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(4-methylphenyl)sulfonylhydrazinyl]-5-phenylpent-4-enoate?
The IUPAC name of methyl 5-[2-(4-methylphenyl)sulfonylhydrazinyl]-5-phenylpent-4-enoate (CID 91174347) is methyl 5-[2-(4-methylphenyl)sulfonylhydrazinyl]-5-phenylpent-4-enoate.
What is the SMILES notation for methyl 5-[2-(4-methylphenyl)sulfonylhydrazinyl]-5-phenylpent-4-enoate?
The canonical SMILES for methyl 5-[2-(4-methylphenyl)sulfonylhydrazinyl]-5-phenylpent-4-enoate is COC(=O)CCC=C(NNS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of methyl 5-[2-(4-methylphenyl)sulfonylhydrazinyl]-5-phenylpent-4-enoate?
The InChIKey is ANDXBCYUMNPWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-15-11-13-17(14-12-15)26(23,24)21-20-18(9-6-10-19(22)25-2)16-7-4-3-5-8-16/h3-5,7-9,11-14,20-21H,6,10H2,1-2H3.
What are the key properties of methyl 5-[2-(4-methylphenyl)sulfonylhydrazinyl]-5-phenylpent-4-enoate?
methyl 5-[2-(4-methylphenyl)sulfonylhydrazinyl]-5-phenylpent-4-enoate has a molecular weight of 374.46 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(4-methylphenyl)sulfonylhydrazinyl]-5-phenylpent-4-enoate is sourced from PubChem (CID 91174347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).