[3-[3-[2-(diaminomethylidene)hydrazinyl]propoxy]-5-methylphenyl] 2-chlorobenzenesulfonate

C17H21ClN4O4S — CID 18004769

IUPAC[3-[3-[2-(diaminomethylidene)hydrazinyl]propoxy]-5-methylphenyl] 2-chlorobenzenesulfonate
SMILESCc1cc(OCCCNN=C(N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIInChI=1S/C17H21ClN4O4S/c1-12-9-13(25-8-4-7-21-22-17(19)20)11-14(10-12)26-27(23,24)16-6-3-2-5-15(16)18/h2-3,5-6,9-11,21H,4,7-8H2,1H3,(H4,19,20,22)
InChIKeyHYLQSCDOVMDZDX-UHFFFAOYSA-N
MW412.90 g/mol
LogP1.96
Rot. Bonds9

About [3-[3-[2-(diaminomethylidene)hydrazinyl]propoxy]-5-methylphenyl] 2-chlorobenzenesulfonate

[3-[3-[2-(diaminomethylidene)hydrazinyl]propoxy]-5-methylphenyl] 2-chlorobenzenesulfonate (PubChem CID 18004769) has the molecular formula C17H21ClN4O4S and a molecular weight of 412.90 g/mol. Its IUPAC name is [3-[3-[2-(diaminomethylidene)hydrazinyl]propoxy]-5-methylphenyl] 2-chlorobenzenesulfonate.

Molecular Properties

Compound Name[3-[3-[2-(diaminomethylidene)hydrazinyl]propoxy]-5-methylphenyl] 2-chlorobenzenesulfonate
PubChem CID18004769
Molecular FormulaC17H21ClN4O4S
Molecular Weight412.90 g/mol
Exact Mass412.10
IUPAC Name[3-[3-[2-(diaminomethylidene)hydrazinyl]propoxy]-5-methylphenyl] 2-chlorobenzenesulfonate
SMILESCc1cc(OCCCNN=C(N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIInChI=1S/C17H21ClN4O4S/c1-12-9-13(25-8-4-7-21-22-17(19)20)11-14(10-12)26-27(23,24)16-6-3-2-5-15(16)18/h2-3,5-6,9-11,21H,4,7-8H2,1H3,(H4,19,20,22)
InChIKeyHYLQSCDOVMDZDX-UHFFFAOYSA-N
XLogP1.96
TPSA129.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

[amino-[3-[3-(2-chlorophenyl)sulfonyloxy-5-methylphenoxy]propylsulfanyl]methylidene]azanium
CID 58096351
[3-(3-carbamimidoylsulfanylpropoxy)-5-methylphenyl] 2-chlorobenzenesulfonate
CID 25223228
[3-[(3E)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate
CID 15858924
[3-(3-hydroxypropoxy)-5-methylphenyl] 2-methoxybenzenesulfonate
CID 22722465
[3-(3-hydroxypropoxy)-5-methylphenyl] naphthalene-1-sulfonate
CID 54280574
[3-[2-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]phenyl]ethoxy]-5-methylphenyl] 2-chlorobenzenesulfonate
CID 86584804
[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-ethylpiperazin-1-yl)sulfonylbenzenesulfonate
CID 22722430
[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzenesulfonate
CID 22722503
[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-phenylpiperazin-1-yl)sulfonylbenzenesulfonate
CID 22722638
2-chloro-N-[3-(3-methylphenoxy)propyl]benzenesulfonamide
CID 46644070
2-[2-(2,6-dichlorophenoxy)ethylamino]guanidine;sulfuric acid
CID 159030999
3-(3-chloropropoxy)-5-methylphenol;[3-(3-chloropropoxy)-5-methylphenyl] benzenesulfonate
CID 158855454

Frequently Asked Questions

What is the IUPAC name of [3-[3-[2-(diaminomethylidene)hydrazinyl]propoxy]-5-methylphenyl] 2-chlorobenzenesulfonate?
The IUPAC name of [3-[3-[2-(diaminomethylidene)hydrazinyl]propoxy]-5-methylphenyl] 2-chlorobenzenesulfonate (CID 18004769) is [3-[3-[2-(diaminomethylidene)hydrazinyl]propoxy]-5-methylphenyl] 2-chlorobenzenesulfonate.
What is the SMILES notation for [3-[3-[2-(diaminomethylidene)hydrazinyl]propoxy]-5-methylphenyl] 2-chlorobenzenesulfonate?
The canonical SMILES for [3-[3-[2-(diaminomethylidene)hydrazinyl]propoxy]-5-methylphenyl] 2-chlorobenzenesulfonate is Cc1cc(OCCCNN=C(N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1.
What is the InChIKey of [3-[3-[2-(diaminomethylidene)hydrazinyl]propoxy]-5-methylphenyl] 2-chlorobenzenesulfonate?
The InChIKey is HYLQSCDOVMDZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O4S/c1-12-9-13(25-8-4-7-21-22-17(19)20)11-14(10-12)26-27(23,24)16-6-3-2-5-15(16)18/h2-3,5-6,9-11,21H,4,7-8H2,1H3,(H4,19,20,22).
What are the key properties of [3-[3-[2-(diaminomethylidene)hydrazinyl]propoxy]-5-methylphenyl] 2-chlorobenzenesulfonate?
[3-[3-[2-(diaminomethylidene)hydrazinyl]propoxy]-5-methylphenyl] 2-chlorobenzenesulfonate has a molecular weight of 412.90 g/mol, XLogP of 1.96, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[2-(diaminomethylidene)hydrazinyl]propoxy]-5-methylphenyl] 2-chlorobenzenesulfonate is sourced from PubChem (CID 18004769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).