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

C26H37N5O7S2 — CID 22722503

IUPAC[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzenesulfonate
SMILESCc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccccc2S(=O)(=O)N2CCC(N3CCCC3)CC2)c1
InChIInChI=1S/C26H37N5O7S2/c1-20-17-22(36-15-6-16-37-29-26(27)28)19-23(18-20)38-40(34,35)25-8-3-2-7-24(25)39(32,33)31-13-9-21(10-14-31)30-11-4-5-12-30/h2-3,7-8,17-19,21H,4-6,9-16H2,1H3,(H4,27,28,29)
InChIKeySFCBBANCKCADCW-UHFFFAOYSA-N
MW595.74 g/mol
LogP1.99
Rot. Bonds12

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

[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzenesulfonate (PubChem CID 22722503) has the molecular formula C26H37N5O7S2 and a molecular weight of 595.74 g/mol. Its IUPAC name is [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzenesulfonate.

Molecular Properties

Compound Name[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzenesulfonate
PubChem CID22722503
Molecular FormulaC26H37N5O7S2
Molecular Weight595.74 g/mol
Exact Mass595.21
IUPAC Name[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzenesulfonate
SMILESCc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccccc2S(=O)(=O)N2CCC(N3CCCC3)CC2)c1
InChIInChI=1S/C26H37N5O7S2/c1-20-17-22(36-15-6-16-37-29-26(27)28)19-23(18-20)38-40(34,35)25-8-3-2-7-24(25)39(32,33)31-13-9-21(10-14-31)30-11-4-5-12-30/h2-3,7-8,17-19,21H,4-6,9-16H2,1H3,(H4,27,28,29)
InChIKeySFCBBANCKCADCW-UHFFFAOYSA-N
XLogP1.99
TPSA166.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.74
LogP ≤ 51.99
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'}

Analyze [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-ethylpiperazin-1-yl)sulfonylbenzenesulfonate
CID 22722430
[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-phenylpiperazin-1-yl)sulfonylbenzenesulfonate
CID 22722638
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
[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
ethyl 4-[2-(3-hydroxy-5-methylphenoxy)sulfonylphenyl]sulfonylpiperazine-1-carboxylate
CID 57239175
[3-[(3E)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate
CID 15858924
[amino-[3-[3-(2-chlorophenyl)sulfonyloxy-5-methylphenoxy]propylsulfanyl]methylidene]azanium
CID 58096351
[3-[(1-methanehydrazonoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate
CID 158056251
[3-(3-hydroxypropoxy)-5-methylphenyl] 2-methoxybenzenesulfonate
CID 22722465
[3-(3-carbamimidoylsulfanylpropoxy)-5-methylphenyl] 2-chlorobenzenesulfonate
CID 25223228
[3-[(1-ethanimidoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2-chlorobenzenesulfonate;hydrochloride
CID 86755211

Frequently Asked Questions

What is the IUPAC name of [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzenesulfonate?
The IUPAC name of [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzenesulfonate (CID 22722503) is [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzenesulfonate.
What is the SMILES notation for [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzenesulfonate?
The canonical SMILES for [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzenesulfonate is Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccccc2S(=O)(=O)N2CCC(N3CCCC3)CC2)c1.
What is the InChIKey of [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzenesulfonate?
The InChIKey is SFCBBANCKCADCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O7S2/c1-20-17-22(36-15-6-16-37-29-26(27)28)19-23(18-20)38-40(34,35)25-8-3-2-7-24(25)39(32,33)31-13-9-21(10-14-31)30-11-4-5-12-30/h2-3,7-8,17-19,21H,4-6,9-16H2,1H3,(H4,27,28,29).
What are the key properties of [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzenesulfonate?
[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzenesulfonate has a molecular weight of 595.74 g/mol, XLogP of 1.99, 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-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzenesulfonate is sourced from PubChem (CID 22722503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).