[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-ethylpiperazin-1-yl)sulfonylbenzenesulfonate

C23H33N5O7S2 — CID 22722430

IUPAC[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-ethylpiperazin-1-yl)sulfonylbenzenesulfonate
SMILESCCN1CCN(S(=O)(=O)c2ccccc2S(=O)(=O)Oc2cc(C)cc(OCCCON=C(N)N)c2)CC1
InChIInChI=1S/C23H33N5O7S2/c1-3-27-9-11-28(12-10-27)36(29,30)21-7-4-5-8-22(21)37(31,32)35-20-16-18(2)15-19(17-20)33-13-6-14-34-26-23(24)25/h4-5,7-8,15-17H,3,6,9-14H2,1-2H3,(H4,24,25,26)
InChIKeyJAVBCZCQKHIZRF-UHFFFAOYSA-N
MW555.68 g/mol
LogP1.06
Rot. Bonds12

About [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-ethylpiperazin-1-yl)sulfonylbenzenesulfonate

[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-ethylpiperazin-1-yl)sulfonylbenzenesulfonate (PubChem CID 22722430) has the molecular formula C23H33N5O7S2 and a molecular weight of 555.68 g/mol. Its IUPAC name is [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-ethylpiperazin-1-yl)sulfonylbenzenesulfonate.

Molecular Properties

Compound Name[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-ethylpiperazin-1-yl)sulfonylbenzenesulfonate
PubChem CID22722430
Molecular FormulaC23H33N5O7S2
Molecular Weight555.68 g/mol
Exact Mass555.18
IUPAC Name[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-ethylpiperazin-1-yl)sulfonylbenzenesulfonate
SMILESCCN1CCN(S(=O)(=O)c2ccccc2S(=O)(=O)Oc2cc(C)cc(OCCCON=C(N)N)c2)CC1
InChIInChI=1S/C23H33N5O7S2/c1-3-27-9-11-28(12-10-27)36(29,30)21-7-4-5-8-22(21)37(31,32)35-20-16-18(2)15-19(17-20)33-13-6-14-34-26-23(24)25/h4-5,7-8,15-17H,3,6,9-14H2,1-2H3,(H4,24,25,26)
InChIKeyJAVBCZCQKHIZRF-UHFFFAOYSA-N
XLogP1.06
TPSA166.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(4-ethylpiperazin-1-yl)sulfonylbenzenesulfonate?
The IUPAC name of [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-ethylpiperazin-1-yl)sulfonylbenzenesulfonate (CID 22722430) is [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-ethylpiperazin-1-yl)sulfonylbenzenesulfonate.
What is the SMILES notation for [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-ethylpiperazin-1-yl)sulfonylbenzenesulfonate?
The canonical SMILES for [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-ethylpiperazin-1-yl)sulfonylbenzenesulfonate is CCN1CCN(S(=O)(=O)c2ccccc2S(=O)(=O)Oc2cc(C)cc(OCCCON=C(N)N)c2)CC1.
What is the InChIKey of [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-ethylpiperazin-1-yl)sulfonylbenzenesulfonate?
The InChIKey is JAVBCZCQKHIZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O7S2/c1-3-27-9-11-28(12-10-27)36(29,30)21-7-4-5-8-22(21)37(31,32)35-20-16-18(2)15-19(17-20)33-13-6-14-34-26-23(24)25/h4-5,7-8,15-17H,3,6,9-14H2,1-2H3,(H4,24,25,26).
What are the key properties of [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-ethylpiperazin-1-yl)sulfonylbenzenesulfonate?
[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-ethylpiperazin-1-yl)sulfonylbenzenesulfonate has a molecular weight of 555.68 g/mol, XLogP of 1.06, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-ethylpiperazin-1-yl)sulfonylbenzenesulfonate is sourced from PubChem (CID 22722430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).