[3-[(Z)-[amino(propylsulfanyl)methylidene]amino]oxy-5-methylphenyl] benzenesulfonate

C17H20N2O4S2 — CID 25151784

IUPAC[3-[(Z)-[amino(propylsulfanyl)methylidene]amino]oxy-5-methylphenyl] benzenesulfonate
SMILESCCCS/C(N)=N\Oc1cc(C)cc(OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C17H20N2O4S2/c1-3-9-24-17(18)19-22-14-10-13(2)11-15(12-14)23-25(20,21)16-7-5-4-6-8-16/h4-8,10-12H,3,9H2,1-2H3,(H2,18,19)
InChIKeyFPDOOTSPFKPSMJ-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.51
Rot. Bonds7

About [3-[(Z)-[amino(propylsulfanyl)methylidene]amino]oxy-5-methylphenyl] benzenesulfonate

[3-[(Z)-[amino(propylsulfanyl)methylidene]amino]oxy-5-methylphenyl] benzenesulfonate (PubChem CID 25151784) has the molecular formula C17H20N2O4S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is [3-[(Z)-[amino(propylsulfanyl)methylidene]amino]oxy-5-methylphenyl] benzenesulfonate.

Molecular Properties

Compound Name[3-[(Z)-[amino(propylsulfanyl)methylidene]amino]oxy-5-methylphenyl] benzenesulfonate
PubChem CID25151784
Molecular FormulaC17H20N2O4S2
Molecular Weight380.49 g/mol
Exact Mass380.09
IUPAC Name[3-[(Z)-[amino(propylsulfanyl)methylidene]amino]oxy-5-methylphenyl] benzenesulfonate
SMILESCCCS/C(N)=N\Oc1cc(C)cc(OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C17H20N2O4S2/c1-3-9-24-17(18)19-22-14-10-13(2)11-15(12-14)23-25(20,21)16-7-5-4-6-8-16/h4-8,10-12H,3,9H2,1-2H3,(H2,18,19)
InChIKeyFPDOOTSPFKPSMJ-UHFFFAOYSA-N
XLogP3.51
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[3-[[amino-(propoxyamino)methylidene]amino]oxy-5-methylphenyl] 2-cyanobenzenesulfonate
CID 57320999
[3-[[3-(benzenesulfonyloxy)-5-methylphenyl]carbamoylamino]-5-methylphenyl] benzenesulfonate
CID 142536490
3-(3-chloropropoxy)-5-methylphenol;[3-(3-chloropropoxy)-5-methylphenyl] benzenesulfonate
CID 158855454
[3-methyl-5-[(4-methylphenyl)sulfonylamino]phenyl] benzenesulfonate
CID 23206315
[3-[3-(2-amino-1,3-thiazol-1-ium-1-yl)propoxy]-5-methylphenyl] benzenesulfonate
CID 90932017
[3-[2-(4-cyanophenyl)ethoxy]-5-methylphenyl] benzenesulfonate
CID 22033541
[amino-[3-[3-(2-chlorophenyl)sulfonyloxy-5-methylphenoxy]propylsulfanyl]methylidene]azanium
CID 58096351
(3,5-dimethylphenyl) 4-bromobenzenesulfonate
CID 2293592
(3-methylphenyl) 4-aminobenzenesulfonate
CID 86251881
propylsulfonyl benzenesulfonate
CID 174788373
[3-(3-carbamimidoylsulfanylpropoxy)-5-methylphenyl] 2-chlorobenzenesulfonate
CID 25223228
phenyl 4-ethoxycarbonyloxybenzenesulfonate
CID 12884268

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-[amino(propylsulfanyl)methylidene]amino]oxy-5-methylphenyl] benzenesulfonate?
The IUPAC name of [3-[(Z)-[amino(propylsulfanyl)methylidene]amino]oxy-5-methylphenyl] benzenesulfonate (CID 25151784) is [3-[(Z)-[amino(propylsulfanyl)methylidene]amino]oxy-5-methylphenyl] benzenesulfonate.
What is the SMILES notation for [3-[(Z)-[amino(propylsulfanyl)methylidene]amino]oxy-5-methylphenyl] benzenesulfonate?
The canonical SMILES for [3-[(Z)-[amino(propylsulfanyl)methylidene]amino]oxy-5-methylphenyl] benzenesulfonate is CCCS/C(N)=N\Oc1cc(C)cc(OS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of [3-[(Z)-[amino(propylsulfanyl)methylidene]amino]oxy-5-methylphenyl] benzenesulfonate?
The InChIKey is FPDOOTSPFKPSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S2/c1-3-9-24-17(18)19-22-14-10-13(2)11-15(12-14)23-25(20,21)16-7-5-4-6-8-16/h4-8,10-12H,3,9H2,1-2H3,(H2,18,19).
What are the key properties of [3-[(Z)-[amino(propylsulfanyl)methylidene]amino]oxy-5-methylphenyl] benzenesulfonate?
[3-[(Z)-[amino(propylsulfanyl)methylidene]amino]oxy-5-methylphenyl] benzenesulfonate has a molecular weight of 380.49 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-[amino(propylsulfanyl)methylidene]amino]oxy-5-methylphenyl] benzenesulfonate is sourced from PubChem (CID 25151784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).