zinc;bis((4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide);bis(ethane-1,2-diamine);trihydrate

C24H40N12O7S2Zn — CID 139068419

IUPACzinc;bis((4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide);bis(ethane-1,2-diamine);trihydrate
SMILESNCCN.NCCN.Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.O.O.O.[Zn+2]
InChIInChI=1S/2C10H9N4O2S.2C2H8N2.3H2O.Zn/c2*11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10;2*3-1-2-4;;;;/h2*1-7H,11H2;2*1-4H2;3*1H2;/q2*-1;;;;;;+2
InChIKeyARSCPMHZRCCHLR-UHFFFAOYSA-N
MW738.19 g/mol
LogP-1.76
Rot. Bonds8

About zinc;bis((4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide);bis(ethane-1,2-diamine);trihydrate

zinc;bis((4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide);bis(ethane-1,2-diamine);trihydrate (PubChem CID 139068419) has the molecular formula C24H40N12O7S2Zn and a molecular weight of 738.19 g/mol. Its IUPAC name is zinc;bis((4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide);bis(ethane-1,2-diamine);trihydrate.

Molecular Properties

Compound Namezinc;bis((4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide);bis(ethane-1,2-diamine);trihydrate
PubChem CID139068419
Molecular FormulaC24H40N12O7S2Zn
Molecular Weight738.19 g/mol
Exact Mass736.19
IUPAC Namezinc;bis((4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide);bis(ethane-1,2-diamine);trihydrate
SMILESNCCN.NCCN.Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.O.O.O.[Zn+2]
InChIInChI=1S/2C10H9N4O2S.2C2H8N2.3H2O.Zn/c2*11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10;2*3-1-2-4;;;;/h2*1-7H,11H2;2*1-4H2;3*1H2;/q2*-1;;;;;;+2
InChIKeyARSCPMHZRCCHLR-UHFFFAOYSA-N
XLogP-1.76
TPSA398.66 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.19
LogP ≤ 5-1.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

sodium (4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide
CID 15899898
(4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide;1-butyl-3-methylimidazol-3-ium
CID 73213357
bis((4-aminophenyl)sulfonyl-(4-methylpyrimidin-2-yl)azanide);nickel(2+);hexakis(pyridine)
CID 139070427
CID 6330650
CID 6330650
(4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide;N,N-dimethyl-1-(naphthalen-2-ylmethyl)pyridin-1-ium-4-amine
CID 162002730
potassium (4-aminophenyl)sulfonyl-(3-chloropyrazin-2-yl)azanide
CID 155920271
(4-aminophenyl)sulfonyl-pyridin-2-ylazanide;piperidin-1-ium
CID 139061231
silver 4-amino-N-pyrimidin-2-ylbenzenesulfonamide
CID 6711387
bis(4-amino-N-pyrimidin-2-ylbenzenesulfonamide) dichloride
CID 18407969
[4-(2,2-dimethylpropanoylamino)phenyl]sulfonyl-pyrimidin-2-ylazanide
CID 5061548
zinc bis((4-aminophenyl)sulfonyl-(1,2-oxazol-3-yl)azanide)
CID 171040843
4-amino-N-oxido-N-pyrimidin-2-ylbenzenesulfonamide
CID 163893950

Frequently Asked Questions

What is the IUPAC name of zinc;bis((4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide);bis(ethane-1,2-diamine);trihydrate?
The IUPAC name of zinc;bis((4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide);bis(ethane-1,2-diamine);trihydrate (CID 139068419) is zinc;bis((4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide);bis(ethane-1,2-diamine);trihydrate.
What is the SMILES notation for zinc;bis((4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide);bis(ethane-1,2-diamine);trihydrate?
The canonical SMILES for zinc;bis((4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide);bis(ethane-1,2-diamine);trihydrate is NCCN.NCCN.Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.O.O.O.[Zn+2].
What is the InChIKey of zinc;bis((4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide);bis(ethane-1,2-diamine);trihydrate?
The InChIKey is ARSCPMHZRCCHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H9N4O2S.2C2H8N2.3H2O.Zn/c2*11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10;2*3-1-2-4;;;;/h2*1-7H,11H2;2*1-4H2;3*1H2;/q2*-1;;;;;;+2.
What are the key properties of zinc;bis((4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide);bis(ethane-1,2-diamine);trihydrate?
zinc;bis((4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide);bis(ethane-1,2-diamine);trihydrate has a molecular weight of 738.19 g/mol, XLogP of -1.76, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis((4-aminophenyl)sulfonyl-pyrimidin-2-ylazanide);bis(ethane-1,2-diamine);trihydrate is sourced from PubChem (CID 139068419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).