N-[4-[[4-[[4-(1-oxidoethylideneamino)sulfonylphenyl]diazenyl]piperazin-1-yl]diazenyl]phenyl]sulfonylethanimidate

C20H22N8O6S2-2 — CID 4123143

IUPACN-[4-[[4-[[4-(1-oxidoethylideneamino)sulfonylphenyl]diazenyl]piperazin-1-yl]diazenyl]phenyl]sulfonylethanimidate
SMILESCC([O-])=NS(=O)(=O)c1ccc(/N=N/N2CCN(/N=N/c3ccc(S(=O)(=O)N=C(C)[O-])cc3)CC2)cc1
InChIInChI=1S/C20H24N8O6S2/c1-15(29)23-35(31,32)19-7-3-17(4-8-19)21-25-27-11-13-28(14-12-27)26-22-18-5-9-20(10-6-18)36(33,34)24-16(2)30/h3-10H,11-14H2,1-2H3,(H,23,29)(H,24,30)/p-2/b25-21+,26-22+
InChIKeyYXFXTGDPIDHFKU-CDTUYSNOSA-L
MW534.58 g/mol
LogP0.94
Rot. Bonds8

About N-[4-[[4-[[4-(1-oxidoethylideneamino)sulfonylphenyl]diazenyl]piperazin-1-yl]diazenyl]phenyl]sulfonylethanimidate

N-[4-[[4-[[4-(1-oxidoethylideneamino)sulfonylphenyl]diazenyl]piperazin-1-yl]diazenyl]phenyl]sulfonylethanimidate (PubChem CID 4123143) has the molecular formula C20H22N8O6S2-2 and a molecular weight of 534.58 g/mol. Its IUPAC name is N-[4-[[4-[[4-(1-oxidoethylideneamino)sulfonylphenyl]diazenyl]piperazin-1-yl]diazenyl]phenyl]sulfonylethanimidate.

Molecular Properties

Compound NameN-[4-[[4-[[4-(1-oxidoethylideneamino)sulfonylphenyl]diazenyl]piperazin-1-yl]diazenyl]phenyl]sulfonylethanimidate
PubChem CID4123143
Molecular FormulaC20H22N8O6S2-2
Molecular Weight534.58 g/mol
Exact Mass534.11
IUPAC NameN-[4-[[4-[[4-(1-oxidoethylideneamino)sulfonylphenyl]diazenyl]piperazin-1-yl]diazenyl]phenyl]sulfonylethanimidate
SMILESCC([O-])=NS(=O)(=O)c1ccc(/N=N/N2CCN(/N=N/c3ccc(S(=O)(=O)N=C(C)[O-])cc3)CC2)cc1
InChIInChI=1S/C20H24N8O6S2/c1-15(29)23-35(31,32)19-7-3-17(4-8-19)21-25-27-11-13-28(14-12-27)26-22-18-5-9-20(10-6-18)36(33,34)24-16(2)30/h3-10H,11-14H2,1-2H3,(H,23,29)(H,24,30)/p-2/b25-21+,26-22+
InChIKeyYXFXTGDPIDHFKU-CDTUYSNOSA-L
XLogP0.94
TPSA195.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.58
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[4-[[4-[[4-(1-oxidoethylideneamino)sulfonylphenyl]diazenyl]piperazin-1-yl]diazenyl]phenyl]sulfonylethanimidate with MolForge

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Related Compounds

N-[4-(morpholin-4-yldiazenyl)phenyl]sulfonylethanimidate
CID 1235130
N-[4-(dimethylaminodiazenyl)phenyl]sulfonylethanimidate
CID 3376884
potassium (1E)-N-[4-(diethylaminodiazenyl)phenyl]sulfonylethanimidate
CID 23717064
potassium 4-(morpholin-4-yldiazenyl)benzenesulfonic acid
CID 126467905
methyl 4-[[4-(4-acetylphenyl)piperazin-1-yl]diazenyl]benzoate
CID 71258470
2-(2-hydroxyethylamino)ethanol;N-[4-(piperidin-1-yldiazenyl)phenyl]sulfonylacetamide
CID 17388729
4-(piperidin-1-yldiazenyl)benzoic acid
CID 799929
(4-methylphenyl)-[4-(4-methylphenyl)piperazin-1-yl]diazene
CID 123256247
potassium [4-(azepan-1-yldiazenyl)phenyl]sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide
CID 23665360
ethyl 4-(pyrrolidin-1-yldiazenyl)benzoate
CID 139203232
N-hydroxy-4-(pyrrolidin-1-yldiazenyl)benzeneamine oxide
CID 21143703
4-[[4-(methylamino)phenyl]diazenyl]benzenesulfonic acid
CID 54536632

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[[4-(1-oxidoethylideneamino)sulfonylphenyl]diazenyl]piperazin-1-yl]diazenyl]phenyl]sulfonylethanimidate?
The IUPAC name of N-[4-[[4-[[4-(1-oxidoethylideneamino)sulfonylphenyl]diazenyl]piperazin-1-yl]diazenyl]phenyl]sulfonylethanimidate (CID 4123143) is N-[4-[[4-[[4-(1-oxidoethylideneamino)sulfonylphenyl]diazenyl]piperazin-1-yl]diazenyl]phenyl]sulfonylethanimidate.
What is the SMILES notation for N-[4-[[4-[[4-(1-oxidoethylideneamino)sulfonylphenyl]diazenyl]piperazin-1-yl]diazenyl]phenyl]sulfonylethanimidate?
The canonical SMILES for N-[4-[[4-[[4-(1-oxidoethylideneamino)sulfonylphenyl]diazenyl]piperazin-1-yl]diazenyl]phenyl]sulfonylethanimidate is CC([O-])=NS(=O)(=O)c1ccc(/N=N/N2CCN(/N=N/c3ccc(S(=O)(=O)N=C(C)[O-])cc3)CC2)cc1.
What is the InChIKey of N-[4-[[4-[[4-(1-oxidoethylideneamino)sulfonylphenyl]diazenyl]piperazin-1-yl]diazenyl]phenyl]sulfonylethanimidate?
The InChIKey is YXFXTGDPIDHFKU-CDTUYSNOSA-L. The full InChI is InChI=1S/C20H24N8O6S2/c1-15(29)23-35(31,32)19-7-3-17(4-8-19)21-25-27-11-13-28(14-12-27)26-22-18-5-9-20(10-6-18)36(33,34)24-16(2)30/h3-10H,11-14H2,1-2H3,(H,23,29)(H,24,30)/p-2/b25-21+,26-22+.
What are the key properties of N-[4-[[4-[[4-(1-oxidoethylideneamino)sulfonylphenyl]diazenyl]piperazin-1-yl]diazenyl]phenyl]sulfonylethanimidate?
N-[4-[[4-[[4-(1-oxidoethylideneamino)sulfonylphenyl]diazenyl]piperazin-1-yl]diazenyl]phenyl]sulfonylethanimidate has a molecular weight of 534.58 g/mol, XLogP of 0.94, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[[4-(1-oxidoethylideneamino)sulfonylphenyl]diazenyl]piperazin-1-yl]diazenyl]phenyl]sulfonylethanimidate is sourced from PubChem (CID 4123143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).