[5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate

C22H19ClN2O5S — CID 6872797

IUPAC[5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=CC(=C2)/C=N/NC(=O)C3=CC=C(C=C3)Cl)OC
InChIInChI=1S/C22H19ClN2O5S/c1-15-3-10-19(11-4-15)31(27,28)30-21-13-16(5-12-20(21)29-2)14-24-25-22(26)17-6-8-18(23)9-7-17/h3-14H,1-2H3,(H,25,26)/b24-14+
InChIKeyAXYAHYYRKZZFRN-ZVHZXABRSA-N
MW458.90 g/mol
LogP4.90
Rot. Bonds7

About [5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate

[5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 6872797) has the molecular formula C22H19ClN2O5S and a molecular weight of 458.90 g/mol. Its IUPAC name is [5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
PubChem CID6872797
Molecular FormulaC22H19ClN2O5S
Molecular Weight458.90 g/mol
Exact Mass458.07
IUPAC Name[5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
SMILESCC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=CC(=C2)/C=N/NC(=O)C3=CC=C(C=C3)Cl)OC
InChIInChI=1S/C22H19ClN2O5S/c1-15-3-10-19(11-4-15)31(27,28)30-21-13-16(5-12-20(21)29-2)14-24-25-22(26)17-6-8-18(23)9-7-17/h3-14H,1-2H3,(H,25,26)/b24-14+
InChIKeyAXYAHYYRKZZFRN-ZVHZXABRSA-N
XLogP4.90
TPSA102.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity710

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate (CID 6872797) is [5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate is CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=CC(=C2)/C=N/NC(=O)C3=CC=C(C=C3)Cl)OC.
What is the InChIKey of [5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
The InChIKey is AXYAHYYRKZZFRN-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H19ClN2O5S/c1-15-3-10-19(11-4-15)31(27,28)30-21-13-16(5-12-20(21)29-2)14-24-25-22(26)17-6-8-18(23)9-7-17/h3-14H,1-2H3,(H,25,26)/b24-14+.
What are the key properties of [5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?
[5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 458.90 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 6872797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).