[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate;hydrochloride

C15H19Cl2N3O5S2 — CID 140999470

IUPAC[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate;hydrochloride
SMILESCc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccc(Cl)s2)c1.Cl
InChIInChI=1S/C15H18ClN3O5S2.ClH/c1-10-7-11(22-5-2-6-23-19-15(17)18)9-12(8-10)24-26(20,21)14-4-3-13(16)25-14;/h3-4,7-9H,2,5-6H2,1H3,(H4,17,18,19);1H
InChIKeyJIYHZKQWPDKQPV-UHFFFAOYSA-N
MW456.37 g/mol
LogP2.87
Rot. Bonds9

About [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate;hydrochloride

[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate;hydrochloride (PubChem CID 140999470) has the molecular formula C15H19Cl2N3O5S2 and a molecular weight of 456.37 g/mol. Its IUPAC name is [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate;hydrochloride.

Molecular Properties

Compound Name[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate;hydrochloride
PubChem CID140999470
Molecular FormulaC15H19Cl2N3O5S2
Molecular Weight456.37 g/mol
Exact Mass455.01
IUPAC Name[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate;hydrochloride
SMILESCc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccc(Cl)s2)c1.Cl
InChIInChI=1S/C15H18ClN3O5S2.ClH/c1-10-7-11(22-5-2-6-23-19-15(17)18)9-12(8-10)24-26(20,21)14-4-3-13(16)25-14;/h3-4,7-9H,2,5-6H2,1H3,(H4,17,18,19);1H
InChIKeyJIYHZKQWPDKQPV-UHFFFAOYSA-N
XLogP2.87
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(2-Chlorophenylsulfonyloxy)-5-methylphenoxy]propoxyguanidine
CID 10273187
3-[((3E)-3-{[(E)-amino(imino)methyl]hydrazono}propyl)oxy]-5-methylphenyl 5-chlorothiophene-2-sulfonate
CID 44352023
[3-[3-(Diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-chloro-4-methylsulfonylbenzenesulfonate;hydrochloride
CID 22722613
[3-[3-(Diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-chloro-4-methylsulfonylbenzenesulfonate
CID 22722614
[3-(3-Carbamimidoylsulfanylpropoxy)-5-methylphenyl] 2-chlorobenzenesulfonate
CID 25223228
[Amino-[3-[3-(2-chlorophenyl)sulfonyloxy-5-methylphenoxy]propylsulfanyl]methylidene]azanium
CID 58096351
(3-Methyl-5-propoxyphenyl) thiophene-2-sulfonate
CID 89513157
[Carbamimidoyl-[3-[3-(5-chlorothiophen-2-yl)sulfonyloxy-5-methylphenoxy]propylamino]amino] acetate
CID 140999451
[3-(3-Aminooxypropoxy)-5-methylphenyl] 5-chlorothiophene-2-sulfonate
CID 140999455
[3-(3-Hydroxypropoxy)-5-methylphenyl] 5-chlorothiophene-2-sulfonate
CID 140999466
[3-[(3E)-3-hydrazinylidenepropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate
CID 140999468
[3-[3-(Diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(chloromethylsulfonyl)benzenesulfonate;hydrochloride
CID 145812610

Frequently Asked Questions

What is the IUPAC name of [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate;hydrochloride?
The IUPAC name of [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate;hydrochloride (CID 140999470) is [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate;hydrochloride.
What is the SMILES notation for [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate;hydrochloride?
The canonical SMILES for [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate;hydrochloride is Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccc(Cl)s2)c1.Cl.
What is the InChIKey of [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate;hydrochloride?
The InChIKey is JIYHZKQWPDKQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O5S2.ClH/c1-10-7-11(22-5-2-6-23-19-15(17)18)9-12(8-10)24-26(20,21)14-4-3-13(16)25-14;/h3-4,7-9H,2,5-6H2,1H3,(H4,17,18,19);1H.
What are the key properties of [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate;hydrochloride?
[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate;hydrochloride has a molecular weight of 456.37 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate;hydrochloride is sourced from PubChem (CID 140999470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).