[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-chloro-4-methylsulfonylbenzenesulfonate

C18H22ClN3O7S2 — CID 22722614

IUPAC[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-chloro-4-methylsulfonylbenzenesulfonate
SMILESCc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccc(S(C)(=O)=O)cc2Cl)c1
InChIInChI=1S/C18H22ClN3O7S2/c1-12-8-13(27-6-3-7-28-22-18(20)21)10-14(9-12)29-31(25,26)17-5-4-15(11-16(17)19)30(2,23)24/h4-5,8-11H,3,6-7H2,1-2H3,(H4,20,21,22)
InChIKeyALNAWPUBNQAJFN-UHFFFAOYSA-N
MW491.98 g/mol
LogP1.79
Rot. Bonds10

About [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-chloro-4-methylsulfonylbenzenesulfonate

[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-chloro-4-methylsulfonylbenzenesulfonate (PubChem CID 22722614) has the molecular formula C18H22ClN3O7S2 and a molecular weight of 491.98 g/mol. Its IUPAC name is [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-chloro-4-methylsulfonylbenzenesulfonate.

Molecular Properties

Compound Name[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-chloro-4-methylsulfonylbenzenesulfonate
PubChem CID22722614
Molecular FormulaC18H22ClN3O7S2
Molecular Weight491.98 g/mol
Exact Mass491.06
IUPAC Name[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-chloro-4-methylsulfonylbenzenesulfonate
SMILESCc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccc(S(C)(=O)=O)cc2Cl)c1
InChIInChI=1S/C18H22ClN3O7S2/c1-12-8-13(27-6-3-7-28-22-18(20)21)10-14(9-12)29-31(25,26)17-5-4-15(11-16(17)19)30(2,23)24/h4-5,8-11H,3,6-7H2,1-2H3,(H4,20,21,22)
InChIKeyALNAWPUBNQAJFN-UHFFFAOYSA-N
XLogP1.79
TPSA160.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-chloro-4-methylsulfonylbenzenesulfonate?
The IUPAC name of [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-chloro-4-methylsulfonylbenzenesulfonate (CID 22722614) is [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-chloro-4-methylsulfonylbenzenesulfonate.
What is the SMILES notation for [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-chloro-4-methylsulfonylbenzenesulfonate?
The canonical SMILES for [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-chloro-4-methylsulfonylbenzenesulfonate is Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccc(S(C)(=O)=O)cc2Cl)c1.
What is the InChIKey of [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-chloro-4-methylsulfonylbenzenesulfonate?
The InChIKey is ALNAWPUBNQAJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O7S2/c1-12-8-13(27-6-3-7-28-22-18(20)21)10-14(9-12)29-31(25,26)17-5-4-15(11-16(17)19)30(2,23)24/h4-5,8-11H,3,6-7H2,1-2H3,(H4,20,21,22).
What are the key properties of [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-chloro-4-methylsulfonylbenzenesulfonate?
[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-chloro-4-methylsulfonylbenzenesulfonate has a molecular weight of 491.98 g/mol, XLogP of 1.79, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-chloro-4-methylsulfonylbenzenesulfonate is sourced from PubChem (CID 22722614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).