[4-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate

C21H19N3O4S — CID 91972467

IUPAC[4-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC(=O)c3ccc(N)cc3)cc2)cc1
InChIInChI=1S/C21H19N3O4S/c1-15-2-12-20(13-3-15)29(26,27)28-19-10-4-16(5-11-19)14-23-24-21(25)17-6-8-18(22)9-7-17/h2-14H,22H2,1H3,(H,24,25)/b23-14+
InChIKeyVHQXHHKTCXDVOD-OEAKJJBVSA-N
MW409.47 g/mol
LogP3.11
Rot. Bonds6

About [4-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate

[4-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 91972467) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is [4-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID91972467
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name[4-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC(=O)c3ccc(N)cc3)cc2)cc1
InChIInChI=1S/C21H19N3O4S/c1-15-2-12-20(13-3-15)29(26,27)28-19-10-4-16(5-11-19)14-23-24-21(25)17-6-8-18(22)9-7-17/h2-14H,22H2,1H3,(H,24,25)/b23-14+
InChIKeyVHQXHHKTCXDVOD-OEAKJJBVSA-N
XLogP3.11
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-[(Z)-[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6043565
[4-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6001808
[4-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 171131934
4-amino-N-[(Z)-[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 7650399
4-amino-N-[[4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 78518160
[4-[(E)-[(3-methoxy-4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 126315862
4-methyl-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 110509123
[2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 162787088
4-ethoxy-N-[(4-methylphenyl)methylideneamino]benzamide
CID 4249365
[5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 6872797
[4-[(Z)-[[2-benzyl-3-[(2Z)-2-[[4-(4-methylphenyl)sulfonyloxyphenyl]methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6151740
4-amino-N-[(Z)-(4-hydroxyphenyl)methylideneamino]benzamide
CID 136742442

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate (CID 91972467) is [4-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC(=O)c3ccc(N)cc3)cc2)cc1.
What is the InChIKey of [4-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is VHQXHHKTCXDVOD-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-15-2-12-20(13-3-15)29(26,27)28-19-10-4-16(5-11-19)14-23-24-21(25)17-6-8-18(22)9-7-17/h2-14H,22H2,1H3,(H,24,25)/b23-14+.
What are the key properties of [4-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate?
[4-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 409.47 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(4-aminobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 91972467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).