(NZ)-N-[amino-(4-chlorophenyl)methylidene]-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide

C29H27Cl2F3N6O2S — CID 166630904

IUPAC(NZ)-N-[amino-(4-chlorophenyl)methylidene]-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide
SMILESN/C(=N\C(=N\S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1
InChIInChI=1S/C29H27Cl2F3N6O2S/c30-23-10-6-20(7-11-23)26-25(19-4-2-1-3-5-19)18-40(37-26)28(36-27(35)21-8-12-24(31)13-9-21)38-43(41,42)39-16-14-22(15-17-39)29(32,33)34/h1-13,22,25H,14-18H2,(H2,35,36,38)
InChIKeyJEJXGNDPBWMCNY-UHFFFAOYSA-N
MW651.54 g/mol
LogP6.08
Rot. Bonds5

About (NZ)-N-[amino-(4-chlorophenyl)methylidene]-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide

(NZ)-N-[amino-(4-chlorophenyl)methylidene]-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 166630904) has the molecular formula C29H27Cl2F3N6O2S and a molecular weight of 651.54 g/mol. Its IUPAC name is (NZ)-N-[amino-(4-chlorophenyl)methylidene]-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name(NZ)-N-[amino-(4-chlorophenyl)methylidene]-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID166630904
Molecular FormulaC29H27Cl2F3N6O2S
Molecular Weight651.54 g/mol
Exact Mass650.12
IUPAC Name(NZ)-N-[amino-(4-chlorophenyl)methylidene]-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide
SMILESN/C(=N\C(=N\S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1
InChIInChI=1S/C29H27Cl2F3N6O2S/c30-23-10-6-20(7-11-23)26-25(19-4-2-1-3-5-19)18-40(37-26)28(36-27(35)21-8-12-24(31)13-9-21)38-43(41,42)39-16-14-22(15-17-39)29(32,33)34/h1-13,22,25H,14-18H2,(H2,35,36,38)
InChIKeyJEJXGNDPBWMCNY-UHFFFAOYSA-N
XLogP6.08
TPSA103.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.54
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(NZ)-N-(1-amino-2,2-dimethylpropylidene)-5-(4-chlorophenyl)-N'-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 166634515
N-[(E)-N'-[(Z)-C-[(5R)-6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-piperidin-1-ylsulfonylcarbonimidoyl]carbamimidoyl]acetamide
CID 176623271
5-(4-chlorophenyl)-N'-(4-chlorophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 11225246
N-[N'-[C-[6-(4-chlorophenyl)-5-phenyl-4,5-dihydro-3H-pyridazin-2-yl]-N-(4,4-difluoropiperidin-1-yl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide
CID 174052864
methyl (2Z)-5-(4-chlorophenyl)-4-phenyl-N-piperidin-1-ylsulfonyl-3,4-dihydropyrazole-2-carboximidothioate
CID 87676091
(NZ)-N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]propylidene]piperidine-1-sulfonamide
CID 58298408
(NZ)-N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]propylidene]-4,4-difluoropiperidine-1-sulfonamide
CID 58298407
N-[N'-[C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-(4-chlorophenyl)sulfonylcarbonimidoyl]carbamimidoyl]acetamide
CID 171378645
(NE)-N-[amino-(dipropylamino)methylidene]-6-(4-chlorophenyl)-N'-(4,4-difluoropiperidin-1-yl)sulfonyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide
CID 176792170
5-(4-chlorophenyl)-N-cyclopropyl-N-methyl-N'-morpholin-4-ylsulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 24758997
N-[1-[5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]propylidene]-3-fluoropiperidine-1-sulfonamide
CID 76769594
5-(4-chlorophenyl)-N'-(4-methylphenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 23231127

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[amino-(4-chlorophenyl)methylidene]-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of (NZ)-N-[amino-(4-chlorophenyl)methylidene]-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide (CID 166630904) is (NZ)-N-[amino-(4-chlorophenyl)methylidene]-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for (NZ)-N-[amino-(4-chlorophenyl)methylidene]-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for (NZ)-N-[amino-(4-chlorophenyl)methylidene]-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide is N/C(=N\C(=N\S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1.
What is the InChIKey of (NZ)-N-[amino-(4-chlorophenyl)methylidene]-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is JEJXGNDPBWMCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2F3N6O2S/c30-23-10-6-20(7-11-23)26-25(19-4-2-1-3-5-19)18-40(37-26)28(36-27(35)21-8-12-24(31)13-9-21)38-43(41,42)39-16-14-22(15-17-39)29(32,33)34/h1-13,22,25H,14-18H2,(H2,35,36,38).
What are the key properties of (NZ)-N-[amino-(4-chlorophenyl)methylidene]-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide?
(NZ)-N-[amino-(4-chlorophenyl)methylidene]-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 651.54 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[amino-(4-chlorophenyl)methylidene]-5-(4-chlorophenyl)-4-phenyl-N'-[4-(trifluoromethyl)piperidin-1-yl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 166630904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).