[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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Related Compounds

[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-phenylpiperazin-1-yl)sulfonylbenzenesulfonate
CID 22722638
[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzenesulfonate
CID 22722503
1-[2-[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylpiperidine-4-carboxylic acid;[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 3-methylquinoline-8-sulfonate;ethyl 1-[2-[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenoxy]sulfonylphenyl]sulfonylpiperidine-4-carboxylate;hydrochloride
CID 159549147
ethyl 4-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylpiperazine-1-carboxylate
CID 57239175
[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 5-chlorothiophene-2-sulfonate;hydrochloride
CID 140999470
[3-[3-[2-(diaminomethylidene)hydrazinyl]propoxy]-5-methylphenyl] 2-chlorobenzenesulfonate
CID 18004769
2-[4-[2-(3,5-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylbenzonitrile
CID 8559446
2-(4-ethylpiperazin-1-yl)sulfonylbenzenecarbothioamide
CID 29278925
[amino-[3-[3-(2-chlorophenyl)sulfonyloxy-5-methylphenoxy]propylsulfanyl]methylidene]azanium
CID 58096351
[3-(3-hydroxypropoxy)-5-methylphenyl] 2-methoxybenzenesulfonate
CID 22722465
[3-(3-hydroxypropoxy)-5-methylphenyl] naphthalene-1-sulfonate
CID 54280574
[3-[(3E)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate
CID 15858924

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).