N-[(E)-N'-[(Z)-C-[(5R)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide

C26H24Cl2N6O3S — CID 176623277

IUPACN-[(E)-N'-[(Z)-C-[(5R)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide
SMILESCC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C26H24Cl2N6O3S/c1-17(35)30-25(29)31-26(33-38(36,37)22-13-11-21(28)12-14-22)34-16-15-23(18-5-3-2-4-6-18)24(32-34)19-7-9-20(27)10-8-19/h2-14,23H,15-16H2,1H3,(H3,29,30,31,33,35)/t23-/m1/s1
InChIKeyFLCGCZBEVJEWDJ-HSZRJFAPSA-N
MW571.49 g/mol
LogP4.38
Rot. Bonds4

About N-[(E)-N'-[(Z)-C-[(5R)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide

N-[(E)-N'-[(Z)-C-[(5R)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide (PubChem CID 176623277) has the molecular formula C26H24Cl2N6O3S and a molecular weight of 571.49 g/mol. Its IUPAC name is N-[(E)-N'-[(Z)-C-[(5R)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide.

Molecular Properties

Compound NameN-[(E)-N'-[(Z)-C-[(5R)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide
PubChem CID176623277
Molecular FormulaC26H24Cl2N6O3S
Molecular Weight571.49 g/mol
Exact Mass570.10
IUPAC NameN-[(E)-N'-[(Z)-C-[(5R)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide
SMILESCC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C26H24Cl2N6O3S/c1-17(35)30-25(29)31-26(33-38(36,37)22-13-11-21(28)12-14-22)34-16-15-23(18-5-3-2-4-6-18)24(32-34)19-7-9-20(27)10-8-19/h2-14,23H,15-16H2,1H3,(H3,29,30,31,33,35)/t23-/m1/s1
InChIKeyFLCGCZBEVJEWDJ-HSZRJFAPSA-N
XLogP4.38
TPSA129.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.49
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-N'-[(Z)-C-[(5R)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide?
The IUPAC name of N-[(E)-N'-[(Z)-C-[(5R)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide (CID 176623277) is N-[(E)-N'-[(Z)-C-[(5R)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide.
What is the SMILES notation for N-[(E)-N'-[(Z)-C-[(5R)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide?
The canonical SMILES for N-[(E)-N'-[(Z)-C-[(5R)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide is CC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of N-[(E)-N'-[(Z)-C-[(5R)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide?
The InChIKey is FLCGCZBEVJEWDJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H24Cl2N6O3S/c1-17(35)30-25(29)31-26(33-38(36,37)22-13-11-21(28)12-14-22)34-16-15-23(18-5-3-2-4-6-18)24(32-34)19-7-9-20(27)10-8-19/h2-14,23H,15-16H2,1H3,(H3,29,30,31,33,35)/t23-/m1/s1.
What are the key properties of N-[(E)-N'-[(Z)-C-[(5R)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide?
N-[(E)-N'-[(Z)-C-[(5R)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide has a molecular weight of 571.49 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N'-[(Z)-C-[(5R)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide is sourced from PubChem (CID 176623277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).