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

C23H20BrN3O5S — CID 4158530

IUPAC[4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESCc1ccc(S(=O)(=O)NCC(=O)NN=Cc2ccc(OC(=O)c3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C23H20BrN3O5S/c1-16-2-12-21(13-3-16)33(30,31)26-15-22(28)27-25-14-17-4-10-20(11-5-17)32-23(29)18-6-8-19(24)9-7-18/h2-14,26H,15H2,1H3,(H,27,28)
InChIKeyPZZFCALMKQQXFH-UHFFFAOYSA-N
MW530.40 g/mol
LogP3.41
Rot. Bonds8

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

[4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (PubChem CID 4158530) has the molecular formula C23H20BrN3O5S and a molecular weight of 530.40 g/mol. Its IUPAC name is [4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
PubChem CID4158530
Molecular FormulaC23H20BrN3O5S
Molecular Weight530.40 g/mol
Exact Mass529.03
IUPAC Name[4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESCc1ccc(S(=O)(=O)NCC(=O)NN=Cc2ccc(OC(=O)c3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C23H20BrN3O5S/c1-16-2-12-21(13-3-16)33(30,31)26-15-22(28)27-25-14-17-4-10-20(11-5-17)32-23(29)18-6-8-19(24)9-7-18/h2-14,26H,15H2,1H3,(H,27,28)
InChIKeyPZZFCALMKQQXFH-UHFFFAOYSA-N
XLogP3.41
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.40
LogP ≤ 53.41
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-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6379962
[4-[(Z)-[[2-[(4-chlorophenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6267916
[4-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5334777
[2-methoxy-4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 4198113
[2-methoxy-4-[(Z)-[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6034260
[4-[(Z)-[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 6030741
[4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
CID 4197542
[4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4187386
[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6002745
[2-methoxy-4-[(Z)-[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 6246130
[4-[(pentanoylhydrazinylidene)methyl]phenyl] 4-bromobenzoate
CID 171132245
[4-[[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5050842

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The IUPAC name of [4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (CID 4158530) is [4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is Cc1ccc(S(=O)(=O)NCC(=O)NN=Cc2ccc(OC(=O)c3ccc(Br)cc3)cc2)cc1.
What is the InChIKey of [4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The InChIKey is PZZFCALMKQQXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O5S/c1-16-2-12-21(13-3-16)33(30,31)26-15-22(28)27-25-14-17-4-10-20(11-5-17)32-23(29)18-6-8-19(24)9-7-18/h2-14,26H,15H2,1H3,(H,27,28).
What are the key properties of [4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
[4-[[[2-[(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate has a molecular weight of 530.40 g/mol, XLogP of 3.41, 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] 4-bromobenzoate is sourced from PubChem (CID 4158530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).