[3-(3-carbamimidoylsulfanylpropoxy)-5-methylphenyl] 2-chlorobenzenesulfonate

C17H19ClN2O4S2 — CID 25223228

IUPAC[3-(3-carbamimidoylsulfanylpropoxy)-5-methylphenyl] 2-chlorobenzenesulfonate
SMILES[H]/N=C(\N)SCCCOc1cc(C)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIInChI=1S/C17H19ClN2O4S2/c1-12-9-13(23-7-4-8-25-17(19)20)11-14(10-12)24-26(21,22)16-6-3-2-5-15(16)18/h2-3,5-6,9-11H,4,7-8H2,1H3,(H3,19,20)
InChIKeyNPRLPEGFOKQTLC-UHFFFAOYSA-N
MW414.94 g/mol
LogP3.81
Rot. Bonds8

About [3-(3-carbamimidoylsulfanylpropoxy)-5-methylphenyl] 2-chlorobenzenesulfonate

[3-(3-carbamimidoylsulfanylpropoxy)-5-methylphenyl] 2-chlorobenzenesulfonate (PubChem CID 25223228) has the molecular formula C17H19ClN2O4S2 and a molecular weight of 414.94 g/mol. Its IUPAC name is [3-(3-carbamimidoylsulfanylpropoxy)-5-methylphenyl] 2-chlorobenzenesulfonate.

Molecular Properties

Compound Name[3-(3-carbamimidoylsulfanylpropoxy)-5-methylphenyl] 2-chlorobenzenesulfonate
PubChem CID25223228
Molecular FormulaC17H19ClN2O4S2
Molecular Weight414.94 g/mol
Exact Mass414.05
IUPAC Name[3-(3-carbamimidoylsulfanylpropoxy)-5-methylphenyl] 2-chlorobenzenesulfonate
SMILES[H]/N=C(\N)SCCCOc1cc(C)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIInChI=1S/C17H19ClN2O4S2/c1-12-9-13(23-7-4-8-25-17(19)20)11-14(10-12)24-26(21,22)16-6-3-2-5-15(16)18/h2-3,5-6,9-11H,4,7-8H2,1H3,(H3,19,20)
InChIKeyNPRLPEGFOKQTLC-UHFFFAOYSA-N
XLogP3.81
TPSA102.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 53.81
H-Bond Donors ≤ 52
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(3-carbamimidoylsulfanylpropoxy)-5-methylphenyl] 2-chlorobenzenesulfonate?
The IUPAC name of [3-(3-carbamimidoylsulfanylpropoxy)-5-methylphenyl] 2-chlorobenzenesulfonate (CID 25223228) is [3-(3-carbamimidoylsulfanylpropoxy)-5-methylphenyl] 2-chlorobenzenesulfonate.
What is the SMILES notation for [3-(3-carbamimidoylsulfanylpropoxy)-5-methylphenyl] 2-chlorobenzenesulfonate?
The canonical SMILES for [3-(3-carbamimidoylsulfanylpropoxy)-5-methylphenyl] 2-chlorobenzenesulfonate is [H]/N=C(\N)SCCCOc1cc(C)cc(OS(=O)(=O)c2ccccc2Cl)c1.
What is the InChIKey of [3-(3-carbamimidoylsulfanylpropoxy)-5-methylphenyl] 2-chlorobenzenesulfonate?
The InChIKey is NPRLPEGFOKQTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O4S2/c1-12-9-13(23-7-4-8-25-17(19)20)11-14(10-12)24-26(21,22)16-6-3-2-5-15(16)18/h2-3,5-6,9-11H,4,7-8H2,1H3,(H3,19,20).
What are the key properties of [3-(3-carbamimidoylsulfanylpropoxy)-5-methylphenyl] 2-chlorobenzenesulfonate?
[3-(3-carbamimidoylsulfanylpropoxy)-5-methylphenyl] 2-chlorobenzenesulfonate has a molecular weight of 414.94 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-carbamimidoylsulfanylpropoxy)-5-methylphenyl] 2-chlorobenzenesulfonate is sourced from PubChem (CID 25223228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).