ethyl 4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]sulfonylpiperazine-1-carboxylate

C15H23N7O4S — CID 168604390

IUPACethyl 4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(/N=C(\N)N=C(N)N)cc2)CC1
InChIInChI=1S/C15H23N7O4S/c1-2-26-15(23)21-7-9-22(10-8-21)27(24,25)12-5-3-11(4-6-12)19-14(18)20-13(16)17/h3-6H,2,7-10H2,1H3,(H6,16,17,18,19,20)
InChIKeyWEIPUWFSXBETLY-UHFFFAOYSA-N
MW397.46 g/mol
LogP-0.63
Rot. Bonds4

About ethyl 4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]sulfonylpiperazine-1-carboxylate

ethyl 4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 168604390) has the molecular formula C15H23N7O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is ethyl 4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID168604390
Molecular FormulaC15H23N7O4S
Molecular Weight397.46 g/mol
Exact Mass397.15
IUPAC Nameethyl 4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccc(/N=C(\N)N=C(N)N)cc2)CC1
InChIInChI=1S/C15H23N7O4S/c1-2-26-15(23)21-7-9-22(10-8-21)27(24,25)12-5-3-11(4-6-12)19-14(18)20-13(16)17/h3-6H,2,7-10H2,1H3,(H6,16,17,18,19,20)
InChIKeyWEIPUWFSXBETLY-UHFFFAOYSA-N
XLogP-0.63
TPSA169.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]sulfonylpiperazine-1-carboxylate 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

ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799188
ethyl 4-[4-(diethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 47952715
ethyl 4-(4-cyclohexylphenyl)sulfonylpiperazine-1-carboxylate
CID 1262754
ethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]piperidine-1-carboxylate
CID 1151828
ethyl 4-(4-bromo-3-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 26947788
ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 3871866
ethyl 4-(4-pyrazol-1-ylphenyl)sulfonylpiperazine-1-carboxylate
CID 45491519
ethyl 4-(4-chloro-3-sulfamoylphenyl)sulfonylpiperazine-1-carboxylate
CID 10070234
ethyl 4-[2-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]piperazine-1-carboxylate
CID 168603515
ethyl 4-[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]piperazine-1-carboxylate
CID 2898676
ethyl 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]piperazine-1-carboxylate
CID 55345023
ethyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepane-1-carboxylate
CID 110799238

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]sulfonylpiperazine-1-carboxylate (CID 168604390) is ethyl 4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccc(/N=C(\N)N=C(N)N)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is WEIPUWFSXBETLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7O4S/c1-2-26-15(23)21-7-9-22(10-8-21)27(24,25)12-5-3-11(4-6-12)19-14(18)20-13(16)17/h3-6H,2,7-10H2,1H3,(H6,16,17,18,19,20).
What are the key properties of ethyl 4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]sulfonylpiperazine-1-carboxylate?
ethyl 4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 397.46 g/mol, XLogP of -0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 168604390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).