[4-(2-oxo-3-phenylpropanehydrazonoyl)phenyl] 4-methylbenzenesulfonate

C22H20N2O4S — CID 20845226

IUPAC[4-(2-oxo-3-phenylpropanehydrazonoyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(/C(=N\N)C(=O)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C22H20N2O4S/c1-16-7-13-20(14-8-16)29(26,27)28-19-11-9-18(10-12-19)22(24-23)21(25)15-17-5-3-2-4-6-17/h2-14H,15,23H2,1H3/b24-22+
InChIKeyKOIMBHJKOXZRSZ-ZNTNEXAZSA-N
MW408.48 g/mol
LogP3.24
Rot. Bonds7

About [4-(2-oxo-3-phenylpropanehydrazonoyl)phenyl] 4-methylbenzenesulfonate

[4-(2-oxo-3-phenylpropanehydrazonoyl)phenyl] 4-methylbenzenesulfonate (PubChem CID 20845226) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is [4-(2-oxo-3-phenylpropanehydrazonoyl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(2-oxo-3-phenylpropanehydrazonoyl)phenyl] 4-methylbenzenesulfonate
PubChem CID20845226
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name[4-(2-oxo-3-phenylpropanehydrazonoyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(/C(=N\N)C(=O)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C22H20N2O4S/c1-16-7-13-20(14-8-16)29(26,27)28-19-11-9-18(10-12-19)22(24-23)21(25)15-17-5-3-2-4-6-17/h2-14H,15,23H2,1H3/b24-22+
InChIKeyKOIMBHJKOXZRSZ-ZNTNEXAZSA-N
XLogP3.24
TPSA98.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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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Related Compounds

[4-(3-cyano-2-oxopropanehydrazonoyl)phenyl] benzenesulfonate
CID 21156542
[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 3833491
benzyl 4-(4-bromophenyl)sulfonyloxybenzoate
CID 2296255
benzyl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87298265
methyl 3-(benzylamino)-2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297118
methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-(phenylmethoxycarbonylamino)acetate
CID 23034566
methyl 2-[(benzylamino)methyl]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87297994
propan-2-yl 3-amino-2-[4-(4-methylphenyl)sulfonyloxyphenyl]-4-phenylbutanoate
CID 87297599
benzyl 2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 23034159
[4-(5-chloro-2-oxopentyl)phenyl] 4-methylbenzenesulfonate
CID 160909879
[2-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6513197
[4-(triphenyl-λ4-sulfanyl)oxysulfonylphenyl] 4-methylbenzenesulfonate
CID 15475942

Frequently Asked Questions

What is the IUPAC name of [4-(2-oxo-3-phenylpropanehydrazonoyl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(2-oxo-3-phenylpropanehydrazonoyl)phenyl] 4-methylbenzenesulfonate (CID 20845226) is [4-(2-oxo-3-phenylpropanehydrazonoyl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(2-oxo-3-phenylpropanehydrazonoyl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(2-oxo-3-phenylpropanehydrazonoyl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(/C(=N\N)C(=O)Cc3ccccc3)cc2)cc1.
What is the InChIKey of [4-(2-oxo-3-phenylpropanehydrazonoyl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is KOIMBHJKOXZRSZ-ZNTNEXAZSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-16-7-13-20(14-8-16)29(26,27)28-19-11-9-18(10-12-19)22(24-23)21(25)15-17-5-3-2-4-6-17/h2-14H,15,23H2,1H3/b24-22+.
What are the key properties of [4-(2-oxo-3-phenylpropanehydrazonoyl)phenyl] 4-methylbenzenesulfonate?
[4-(2-oxo-3-phenylpropanehydrazonoyl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 408.48 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxo-3-phenylpropanehydrazonoyl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 20845226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).