[3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate

C18H21ClN4O5S — CID 87874224

IUPAC[3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate
SMILESCOc1ccc(Cl)cc1S(=O)(=O)Oc1cc(C)cc(OCC/C=N\N=C(N)N)c1
InChIInChI=1S/C18H21ClN4O5S/c1-12-8-14(27-7-3-6-22-23-18(20)21)11-15(9-12)28-29(24,25)17-10-13(19)4-5-16(17)26-2/h4-6,8-11H,3,7H2,1-2H3,(H4,20,21,23)/b22-6-
InChIKeyOSRMFGYUTOICPO-HCDFXORVSA-N
MW440.91 g/mol
LogP2.45
Rot. Bonds9

About [3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate

[3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate (PubChem CID 87874224) has the molecular formula C18H21ClN4O5S and a molecular weight of 440.91 g/mol. Its IUPAC name is [3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate.

Molecular Properties

Compound Name[3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate
PubChem CID87874224
Molecular FormulaC18H21ClN4O5S
Molecular Weight440.91 g/mol
Exact Mass440.09
IUPAC Name[3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate
SMILESCOc1ccc(Cl)cc1S(=O)(=O)Oc1cc(C)cc(OCC/C=N\N=C(N)N)c1
InChIInChI=1S/C18H21ClN4O5S/c1-12-8-14(27-7-3-6-22-23-18(20)21)11-15(9-12)28-29(24,25)17-10-13(19)4-5-16(17)26-2/h4-6,8-11H,3,7H2,1-2H3,(H4,20,21,23)/b22-6-
InChIKeyOSRMFGYUTOICPO-HCDFXORVSA-N
XLogP2.45
TPSA138.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 52.45
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-[(3E)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate
CID 15858924
[3-(3-aminooxypropoxy)-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate
CID 22722441
acetic acid;[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenyl] N-[N'-[1-[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenoxy]propylideneamino]carbamimidoyl]propanehydrazonate
CID 161061327
acetic acid;[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenyl] N-carbamimidoyl-N-[1-[3-(5-chloro-2-methoxyphenyl)sulfonyloxy-5-methylphenoxy]propylideneamino]propanehydrazonate
CID 160687902
[3-(3-hydroxypropoxy)-5-methylphenyl] 2-methoxybenzenesulfonate
CID 22722465
(4-ethylphenyl) 5-chloro-2-methoxybenzenesulfonate
CID 39845883
[3-[3-[2-(diaminomethylidene)hydrazinyl]propoxy]-5-methylphenyl] 2-chlorobenzenesulfonate
CID 18004769
acetic acid;[3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2-methoxybenzenesulfonate
CID 87874059
(4-phenylmethoxyphenyl) 5-chloro-2-methoxybenzenesulfonate
CID 2282214
methyl 5-chloro-2-methoxybenzenesulfonate
CID 89056294
(4-chlorophenyl) 2,5-dimethoxybenzenesulfonate
CID 26946259
[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate;hydrochloride
CID 140999470

Frequently Asked Questions

What is the IUPAC name of [3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate?
The IUPAC name of [3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate (CID 87874224) is [3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate.
What is the SMILES notation for [3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate?
The canonical SMILES for [3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate is COc1ccc(Cl)cc1S(=O)(=O)Oc1cc(C)cc(OCC/C=N\N=C(N)N)c1.
What is the InChIKey of [3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate?
The InChIKey is OSRMFGYUTOICPO-HCDFXORVSA-N. The full InChI is InChI=1S/C18H21ClN4O5S/c1-12-8-14(27-7-3-6-22-23-18(20)21)11-15(9-12)28-29(24,25)17-10-13(19)4-5-16(17)26-2/h4-6,8-11H,3,7H2,1-2H3,(H4,20,21,23)/b22-6-.
What are the key properties of [3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate?
[3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate has a molecular weight of 440.91 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate is sourced from PubChem (CID 87874224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).