[4-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate

C21H17ClN2O4S — CID 171131934

IUPAC[4-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C=NNC(=O)c3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C21H17ClN2O4S/c1-15-5-11-20(12-6-15)29(26,27)28-19-9-7-16(8-10-19)14-23-24-21(25)17-3-2-4-18(22)13-17/h2-14H,1H3,(H,24,25)
InChIKeyPGXIPJNZYOFWEH-UHFFFAOYSA-N
MW428.90 g/mol
LogP4.18
Rot. Bonds6

About [4-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate

[4-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 171131934) has the molecular formula C21H17ClN2O4S and a molecular weight of 428.90 g/mol. Its IUPAC name is [4-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID171131934
Molecular FormulaC21H17ClN2O4S
Molecular Weight428.90 g/mol
Exact Mass428.06
IUPAC Name[4-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C=NNC(=O)c3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C21H17ClN2O4S/c1-15-5-11-20(12-6-15)29(26,27)28-19-9-7-16(8-10-19)14-23-24-21(25)17-3-2-4-18(22)13-17/h2-14H,1H3,(H,24,25)
InChIKeyPGXIPJNZYOFWEH-UHFFFAOYSA-N
XLogP4.18
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

[4-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6001808
[4-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6043565
[4-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 91972467
[4-bromo-2-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 3695723
3-chloro-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 5456482
[4-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 6872848
[4-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126315862
[4-[[(4-methylphenyl)sulfonylhydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 3505504
4-[(Z)-[(3-chlorobenzoyl)hydrazinylidene]methyl]benzoate
CID 9174979
3-chloro-N-[(4-fluorophenyl)methylideneamino]benzamide
CID 771424
N-[(Z)-benzylideneamino]-3-chlorobenzamide
CID 5409510
N-[(E)-[4-[(3-chlorophenyl)iminomethyl]phenyl]methylideneamino]-3-methylbenzamide
CID 71816319

Frequently Asked Questions

What is the IUPAC name of [4-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate (CID 171131934) is [4-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(C=NNC(=O)c3cccc(Cl)c3)cc2)cc1.
What is the InChIKey of [4-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is PGXIPJNZYOFWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O4S/c1-15-5-11-20(12-6-15)29(26,27)28-19-9-7-16(8-10-19)14-23-24-21(25)17-3-2-4-18(22)13-17/h2-14H,1H3,(H,24,25).
What are the key properties of [4-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
[4-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 428.90 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 171131934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).