(4R)-5-(4-chlorophenyl)-4-phenyl-N'-[(2S)-1-sulfamoylpropan-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide

C26H25ClF3N5O4S2 — CID 169235370

About (4R)-5-(4-chlorophenyl)-4-phenyl-N'-[(2S)-1-sulfamoylpropan-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide

(4R)-5-(4-chlorophenyl)-4-phenyl-N'-[(2S)-1-sulfamoylpropan-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 169235370) has the molecular formula C26H25ClF3N5O4S2 and a molecular weight of 628.10 g/mol. Its IUPAC name is (4R)-5-(4-chlorophenyl)-4-phenyl-N'-[(2S)-1-sulfamoylpropan-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

• Compound Name: (4R)-5-(4-chlorophenyl)-4-phenyl-N'-[(2S)-1-sulfamoylpropan-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide
• PubChem CID: 169235370
• Molecular Formula: C26H25ClF3N5O4S2
• Molecular Weight: 628.10 g/mol
• Exact Mass: 627.10
• IUPAC Name: (4R)-5-(4-chlorophenyl)-4-phenyl-N'-[(2S)-1-sulfamoylpropan-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide
• SMILES: C[C@@H](CS(N)(=O)=O)/N=C(/NS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
• InChI: InChI=1S/C26H25ClF3N5O4S2/c1-17(16-40(31,36)37)32-25(34-41(38,39)22-13-9-20(10-14-22)26(28,29)30)35-15-23(18-5-3-2-4-6-18)24(33-35)19-7-11-21(27)12-8-19/h2-14,17,23H,15-16H2,1H3,(H,32,34)(H2,31,36,37)/t17-,23-/m0/s1
• InChIKey: DRYFEULRDOVVMA-SBUREZEXSA-N
• XLogP: 4.17
• TPSA: 134.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.10
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-5-(4-chlorophenyl)-4-phenyl-N'-[(2S)-1-sulfamoylpropan-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide?

The IUPAC name of (4R)-5-(4-chlorophenyl)-4-phenyl-N'-[(2S)-1-sulfamoylpropan-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide (CID 169235370) is (4R)-5-(4-chlorophenyl)-4-phenyl-N'-[(2S)-1-sulfamoylpropan-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide.

What is the SMILES notation for (4R)-5-(4-chlorophenyl)-4-phenyl-N'-[(2S)-1-sulfamoylpropan-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide?

The canonical SMILES for (4R)-5-(4-chlorophenyl)-4-phenyl-N'-[(2S)-1-sulfamoylpropan-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide is C[C@@H](CS(N)(=O)=O)/N=C(/NS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1.

What is the InChIKey of (4R)-5-(4-chlorophenyl)-4-phenyl-N'-[(2S)-1-sulfamoylpropan-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide?

The InChIKey is DRYFEULRDOVVMA-SBUREZEXSA-N. The full InChI is InChI=1S/C26H25ClF3N5O4S2/c1-17(16-40(31,36)37)32-25(34-41(38,39)22-13-9-20(10-14-22)26(28,29)30)35-15-23(18-5-3-2-4-6-18)24(33-35)19-7-11-21(27)12-8-19/h2-14,17,23H,15-16H2,1H3,(H,32,34)(H2,31,36,37)/t17-,23-/m0/s1.

What are the key properties of (4R)-5-(4-chlorophenyl)-4-phenyl-N'-[(2S)-1-sulfamoylpropan-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide?

(4R)-5-(4-chlorophenyl)-4-phenyl-N'-[(2S)-1-sulfamoylpropan-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 628.10 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-(4-chlorophenyl)-4-phenyl-N'-[(2S)-1-sulfamoylpropan-2-yl]-N-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 169235370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).