[4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

C23H19Cl2N3O5S — CID 4197542

IUPAC[4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESCc1ccc(S(=O)(=O)NCC(=O)NN=Cc2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)cc1
InChIInChI=1S/C23H19Cl2N3O5S/c1-15-2-9-19(10-3-15)34(31,32)27-14-22(29)28-26-13-16-4-7-18(8-5-16)33-23(30)20-11-6-17(24)12-21(20)25/h2-13,27H,14H2,1H3,(H,28,29)
InChIKeyRACMRCNRJOBVNC-UHFFFAOYSA-N
MW520.39 g/mol
LogP3.95
Rot. Bonds8

About [4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

[4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 4197542) has the molecular formula C23H19Cl2N3O5S and a molecular weight of 520.39 g/mol. Its IUPAC name is [4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
PubChem CID4197542
Molecular FormulaC23H19Cl2N3O5S
Molecular Weight520.39 g/mol
Exact Mass519.04
IUPAC Name[4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
SMILESCc1ccc(S(=O)(=O)NCC(=O)NN=Cc2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)cc1
InChIInChI=1S/C23H19Cl2N3O5S/c1-15-2-9-19(10-3-15)34(31,32)27-14-22(29)28-26-13-16-4-7-18(8-5-16)33-23(30)20-11-6-17(24)12-21(20)25/h2-13,27H,14H2,1H3,(H,28,29)
InChIKeyRACMRCNRJOBVNC-UHFFFAOYSA-N
XLogP3.95
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.39
LogP ≤ 53.95
H-Bond Donors ≤ 52
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6267916
[4-[(Z)-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6023250
[4-[(Z)-[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 6030741
[4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 5185562
[4-[[(4-chlorophenyl)sulfonylhydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 4132128
[4-[(Z)-[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6379962
[4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 4158530
[4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4187386
[4-[(Z)-[[2-(benzenesulfonamido)acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 6021477
[4-[(Z)-[[2-(4-ethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 6166956
[4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 3555201
[2-methoxy-4-[(Z)-[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6034260

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 4197542) is [4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is Cc1ccc(S(=O)(=O)NCC(=O)NN=Cc2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)cc1.
What is the InChIKey of [4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
The InChIKey is RACMRCNRJOBVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O5S/c1-15-2-9-19(10-3-15)34(31,32)27-14-22(29)28-26-13-16-4-7-18(8-5-16)33-23(30)20-11-6-17(24)12-21(20)25/h2-13,27H,14H2,1H3,(H,28,29).
What are the key properties of [4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?
[4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 520.39 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 4197542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).