copper;bis(4-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide)

C34H28CuN8O6S2 — CID 11693452

IUPACcopper;bis(4-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide)
SMILESO=C1C=CC=C/C1=C\Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1.O=C1C=CC=C/C1=C\Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1.[Cu]
InChIInChI=1S/2C17H14N4O3S.Cu/c2*22-16-5-2-1-4-13(16)12-20-14-6-8-15(9-7-14)25(23,24)21-17-18-10-3-11-19-17;/h2*1-12,20H,(H,18,19,21);/b2*13-12+;
InChIKeySLISVHMBKZAOBD-ZVYVTKPGSA-N
MW772.33 g/mol
LogP4.53
Rot. Bonds10

About copper;bis(4-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide)

copper;bis(4-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide) (PubChem CID 11693452) has the molecular formula C34H28CuN8O6S2 and a molecular weight of 772.33 g/mol. Its IUPAC name is copper;bis(4-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide).

Molecular Properties

Compound Namecopper;bis(4-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide)
PubChem CID11693452
Molecular FormulaC34H28CuN8O6S2
Molecular Weight772.33 g/mol
Exact Mass771.09
IUPAC Namecopper;bis(4-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide)
SMILESO=C1C=CC=C/C1=C\Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1.O=C1C=CC=C/C1=C\Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1.[Cu]
InChIInChI=1S/2C17H14N4O3S.Cu/c2*22-16-5-2-1-4-13(16)12-20-14-6-8-15(9-7-14)25(23,24)21-17-18-10-3-11-19-17;/h2*1-12,20H,(H,18,19,21);/b2*13-12+;
InChIKeySLISVHMBKZAOBD-ZVYVTKPGSA-N
XLogP4.53
TPSA202.10 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.33
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-fluorophenyl)sulfonylamino]-N-pyrimidin-2-ylbenzenesulfonamide
CID 1164234
4-fluoro-N-pyrimidin-2-ylbenzenesulfonamide
CID 669150
4-chloro-N-pyrimidin-2-ylbenzenesulfonamide
CID 935725
silver 4-amino-N-pyrimidin-2-ylbenzenesulfonamide
CID 6711387
bis(4-amino-N-pyrimidin-2-ylbenzenesulfonamide) dichloride
CID 18407969
4-tert-butyl-N-pyrimidin-2-ylbenzenesulfonamide
CID 19683562
zinc;tris(ethane-1,2-diamine);bis([4-(pyrimidin-2-ylsulfamoyl)phenyl]azanide)
CID 10010263
4-(methylideneamino)-N-pyrimidin-2-ylbenzenesulfonamide
CID 66656852
2,2-diphenyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 4185684
1-(4-chlorophenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]urea
CID 2200922
4-[[3-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
CID 1345083
(Z)-2-methyl-3-phenyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 1314273

Frequently Asked Questions

What is the IUPAC name of copper;bis(4-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide)?
The IUPAC name of copper;bis(4-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide) (CID 11693452) is copper;bis(4-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide).
What is the SMILES notation for copper;bis(4-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide)?
The canonical SMILES for copper;bis(4-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide) is O=C1C=CC=C/C1=C\Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1.O=C1C=CC=C/C1=C\Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1.[Cu].
What is the InChIKey of copper;bis(4-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide)?
The InChIKey is SLISVHMBKZAOBD-ZVYVTKPGSA-N. The full InChI is InChI=1S/2C17H14N4O3S.Cu/c2*22-16-5-2-1-4-13(16)12-20-14-6-8-15(9-7-14)25(23,24)21-17-18-10-3-11-19-17;/h2*1-12,20H,(H,18,19,21);/b2*13-12+;.
What are the key properties of copper;bis(4-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide)?
copper;bis(4-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide) has a molecular weight of 772.33 g/mol, XLogP of 4.53, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(4-[[(E)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-N-pyrimidin-2-ylbenzenesulfonamide) is sourced from PubChem (CID 11693452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).