(4S)-5-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide

C22H24ClF2N5O2S — CID 44608681

IUPAC(4S)-5-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
SMILESC/N=C(/NS(=O)(=O)N1CCC(F)(F)CC1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C22H24ClF2N5O2S/c1-26-21(28-33(31,32)29-13-11-22(24,25)12-14-29)30-15-19(16-5-3-2-4-6-16)20(27-30)17-7-9-18(23)10-8-17/h2-10,19H,11-15H2,1H3,(H,26,28)/t19-/m1/s1
InChIKeyLXMWJJLAVBIJKA-LJQANCHMSA-N
MW495.98 g/mol
LogP3.69
Rot. Bonds4

About (4S)-5-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide

(4S)-5-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 44608681) has the molecular formula C22H24ClF2N5O2S and a molecular weight of 495.98 g/mol. Its IUPAC name is (4S)-5-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name(4S)-5-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID44608681
Molecular FormulaC22H24ClF2N5O2S
Molecular Weight495.98 g/mol
Exact Mass495.13
IUPAC Name(4S)-5-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
SMILESC/N=C(/NS(=O)(=O)N1CCC(F)(F)CC1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIInChI=1S/C22H24ClF2N5O2S/c1-26-21(28-33(31,32)29-13-11-22(24,25)12-14-29)30-15-19(16-5-3-2-4-6-16)20(27-30)17-7-9-18(23)10-8-17/h2-10,19H,11-15H2,1H3,(H,26,28)/t19-/m1/s1
InChIKeyLXMWJJLAVBIJKA-LJQANCHMSA-N
XLogP3.69
TPSA77.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.98
LogP ≤ 53.69
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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Related Compounds

(4S)-5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide
CID 11179949
N-[1-[3-(4-Chloro-phenyl)-4-phenyl-4,5-dihydro-pyrazol-1-yl]-1-methylamino-meth-(E)-ylidene]-4-trifluoromethyl-benzenesulfonamide
CID 11329858
5-(4-chlorophenyl)-N'-(4-fluorophenyl)sulfonyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 18407247
(S)-3-(4-chlorophenyl)-N-methyl-4-phenyl-N''-(4-(trifluoromethyl)piperidin-1-ylsulfonyl)-4,5-dihydro-1H-pyrazole-1-carboximidamide
CID 44555025
3-(4-chlorophenyl)-N-methyl-4-phenyl-N''-(4-(trifluoromethyl)piperidin-1-ylsulfonyl)-4,5-dihydro-1H-pyrazole-1-carboximidamide
CID 44608360
3-(4-chlorophenyl)-N''-(4-fluoropiperidin-1-ylsulfonyl)-N-methyl-4-phenyl-4,5-dihydro-1H-pyrazole-1-carboximidamide
CID 44608519
5-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 44629129
5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide
CID 11409827
6-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-N'-methyl-5-phenyl-4,5-dihydro-3H-pyridazine-2-carboximidamide
CID 44626293
methyl N'-[(Z)-C-[(4S)-5-(4-chlorophenyl)-4-phenyl-3,4-dihydropyrazol-2-yl]-N-[4-(trifluoromethyl)piperidin-1-yl]sulfonylcarbonimidoyl]carbamimidothioate
CID 166625312
(NZ,4S)-N-(1-aminoethylidene)-5-(4-chlorophenyl)-N'-(diethylsulfamoyl)-4-phenyl-3,4-dihydropyrazole-2-carboximidamide
CID 166636261
(4R)-5-(4-chlorophenyl)-N'-methyl-4-phenyl-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide
CID 11203203

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of (4S)-5-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide (CID 44608681) is (4S)-5-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for (4S)-5-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for (4S)-5-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is C/N=C(/NS(=O)(=O)N1CCC(F)(F)CC1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1.
What is the InChIKey of (4S)-5-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is LXMWJJLAVBIJKA-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24ClF2N5O2S/c1-26-21(28-33(31,32)29-13-11-22(24,25)12-14-29)30-15-19(16-5-3-2-4-6-16)20(27-30)17-7-9-18(23)10-8-17/h2-10,19H,11-15H2,1H3,(H,26,28)/t19-/m1/s1.
What are the key properties of (4S)-5-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide?
(4S)-5-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 495.98 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(4-chlorophenyl)-N-(4,4-difluoropiperidin-1-yl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 44608681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).