6-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-N'-methyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide

C23H26ClF2N5O2S — CID 44626293

IUPAC6-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-N'-methyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide
SMILESC/N=C(\NS(=O)(=O)N1CCC(F)(F)CC1)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C23H26ClF2N5O2S/c1-27-22(29-34(32,33)30-15-12-23(25,26)13-16-30)31-14-11-20(17-5-3-2-4-6-17)21(28-31)18-7-9-19(24)10-8-18/h2-10,20H,11-16H2,1H3,(H,27,29)
InChIKeyBFMJMAMGDAILJQ-UHFFFAOYSA-N
MW510.01 g/mol
LogP4.08
Rot. Bonds4

About 6-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-N'-methyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide

6-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-N'-methyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide (PubChem CID 44626293) has the molecular formula C23H26ClF2N5O2S and a molecular weight of 510.01 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-N'-methyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-N'-methyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide
PubChem CID44626293
Molecular FormulaC23H26ClF2N5O2S
Molecular Weight510.01 g/mol
Exact Mass509.15
IUPAC Name6-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-N'-methyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide
SMILESC/N=C(\NS(=O)(=O)N1CCC(F)(F)CC1)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C23H26ClF2N5O2S/c1-27-22(29-34(32,33)30-15-12-23(25,26)13-16-30)31-14-11-20(17-5-3-2-4-6-17)21(28-31)18-7-9-19(24)10-8-18/h2-10,20H,11-16H2,1H3,(H,27,29)
InChIKeyBFMJMAMGDAILJQ-UHFFFAOYSA-N
XLogP4.08
TPSA77.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.01
LogP ≤ 54.08
H-Bond Donors ≤ 51
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 6-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-N'-methyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide?
The IUPAC name of 6-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-N'-methyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide (CID 44626293) is 6-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-N'-methyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide.
What is the SMILES notation for 6-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-N'-methyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide?
The canonical SMILES for 6-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-N'-methyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide is C/N=C(\NS(=O)(=O)N1CCC(F)(F)CC1)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of 6-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-N'-methyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide?
The InChIKey is BFMJMAMGDAILJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF2N5O2S/c1-27-22(29-34(32,33)30-15-12-23(25,26)13-16-30)31-14-11-20(17-5-3-2-4-6-17)21(28-31)18-7-9-19(24)10-8-18/h2-10,20H,11-16H2,1H3,(H,27,29).
What are the key properties of 6-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-N'-methyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide?
6-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-N'-methyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide has a molecular weight of 510.01 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-N'-methyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide is sourced from PubChem (CID 44626293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).