(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide

C25H26Cl2N6O4S2 — CID 169235157

About (4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide

(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 169235157) has the molecular formula C25H26Cl2N6O4S2 and a molecular weight of 609.56 g/mol. Its IUPAC name is (4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

• Compound Name: (4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide
• PubChem CID: 169235157
• Molecular Formula: C25H26Cl2N6O4S2
• Molecular Weight: 609.56 g/mol
• Exact Mass: 608.08
• IUPAC Name: (4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide
• SMILES: C[C@H](C/N=C(/NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)NS(N)(=O)=O
• InChI: InChI=1S/C25H26Cl2N6O4S2/c1-17(31-39(28,36)37)15-29-25(32-38(34,35)22-13-11-21(27)12-14-22)33-16-23(18-5-3-2-4-6-18)24(30-33)19-7-9-20(26)10-8-19/h2-14,17,23,31H,15-16H2,1H3,(H,29,32)(H2,28,36,37)/t17-,23+/m1/s1
• InChIKey: JBFZLFBNNCBWGP-HXOBKFHXSA-N
• XLogP: 3.31
• TPSA: 146.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.56
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
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)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide?

The IUPAC name of (4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide (CID 169235157) is (4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide.

What is the SMILES notation for (4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide?

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

What is the InChIKey of (4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide?

The InChIKey is JBFZLFBNNCBWGP-HXOBKFHXSA-N. The full InChI is InChI=1S/C25H26Cl2N6O4S2/c1-17(31-39(28,36)37)15-29-25(32-38(34,35)22-13-11-21(27)12-14-22)33-16-23(18-5-3-2-4-6-18)24(30-33)19-7-9-20(26)10-8-19/h2-14,17,23,31H,15-16H2,1H3,(H,29,32)(H2,28,36,37)/t17-,23+/m1/s1.

What are the key properties of (4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide?

(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 609.56 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[(2R)-2-(sulfamoylamino)propyl]-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 169235157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).