[4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate

C15H16N4O3S — CID 2270493

IUPAC[4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C=NN=C(N)N)cc2)cc1
InChIInChI=1S/C15H16N4O3S/c1-11-2-8-14(9-3-11)23(20,21)22-13-6-4-12(5-7-13)10-18-19-15(16)17/h2-10H,1H3,(H4,16,17,19)
InChIKeyTUMWZFCXULDBAL-UHFFFAOYSA-N
MW332.39 g/mol
LogP1.37
Rot. Bonds5

About [4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate

[4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 2270493) has the molecular formula C15H16N4O3S and a molecular weight of 332.39 g/mol. Its IUPAC name is [4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID2270493
Molecular FormulaC15H16N4O3S
Molecular Weight332.39 g/mol
Exact Mass332.09
IUPAC Name[4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C=NN=C(N)N)cc2)cc1
InChIInChI=1S/C15H16N4O3S/c1-11-2-8-14(9-3-11)23(20,21)22-13-6-4-12(5-7-13)10-18-19-15(16)17/h2-10H,1H3,(H4,16,17,19)
InChIKeyTUMWZFCXULDBAL-UHFFFAOYSA-N
XLogP1.37
TPSA120.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

N'-(4-Methoxybenzylidene)-4-methylbenzenesulfonohydrazide
CID 5331359
N'-(4-Hydroxybenzylidene)-4-methylbenzenesulfonohydrazide
CID 135442606
4-[(Diaminomethylene)carbonohydrazonoyl]phenyl benzenesulfonate
CID 9553742
4-[(E)-(dimethylhydrazinylidene)methyl]phenyl benzenesulfonate
CID 9593969
2-[(E)-(2-carbamothioylhydrazinylidene)methyl]phenyl 4-methylbenzenesulfonate
CID 9593980
Benzenesulfonic acid 4-(propionyl-hydrazonomethyl)-phenyl ester
CID 9594450
2-[(Hydroxyimino)methyl]phenyl 4-methylbenzenesulfonate
CID 6897903
2-[(Diaminomethylene)carbonohydrazonoyl]phenyl 4-methylbenzenesulfonate
CID 5347679
N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 136505197
[4-[(Z)-(carbamoylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 5786233
4-{(E)-[(diaminomethylidene)hydrazinylidene]methyl}phenyl 4-methylbenzenesulfonate
CID 5792983
[4-[(Z)-(carbamoylhydrazinylidene)methyl]phenyl] benzenesulfonate
CID 5968066

Frequently Asked Questions

What is the IUPAC name of [4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate (CID 2270493) is [4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(C=NN=C(N)N)cc2)cc1.
What is the InChIKey of [4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is TUMWZFCXULDBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S/c1-11-2-8-14(9-3-11)23(20,21)22-13-6-4-12(5-7-13)10-18-19-15(16)17/h2-10H,1H3,(H4,16,17,19).
What are the key properties of [4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate?
[4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 332.39 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 2270493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).