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

C26H26Cl2N6O4S2 — CID 169235690

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

(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[3-(sulfamoylamino)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 169235690) has the molecular formula C26H26Cl2N6O4S2 and a molecular weight of 621.57 g/mol. Its IUPAC name is (4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[3-(sulfamoylamino)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

• Compound Name: (4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[3-(sulfamoylamino)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide
• PubChem CID: 169235690
• Molecular Formula: C26H26Cl2N6O4S2
• Molecular Weight: 621.57 g/mol
• Exact Mass: 620.08
• IUPAC Name: (4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[3-(sulfamoylamino)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide
• SMILES: NS(=O)(=O)NC1CC(/N=C(/NS(=O)(=O)c2ccc(Cl)cc2)N2C[C@@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)C1
• InChI: InChI=1S/C26H26Cl2N6O4S2/c27-19-8-6-18(7-9-19)25-24(17-4-2-1-3-5-17)16-34(31-25)26(30-21-14-22(15-21)32-40(29,37)38)33-39(35,36)23-12-10-20(28)11-13-23/h1-13,21-22,24,32H,14-16H2,(H,30,33)(H2,29,37,38)/t21?,22?,24-/m0/s1
• InChIKey: PHLBBNBRBHMEBH-IWAAJCSBSA-N
• XLogP: 3.46
• TPSA: 146.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.57
LogP ≤ 5	3.46
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'-[3-(sulfamoylamino)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide?

The IUPAC name of (4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[3-(sulfamoylamino)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide (CID 169235690) is (4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[3-(sulfamoylamino)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide.

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

The canonical SMILES for (4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[3-(sulfamoylamino)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide is NS(=O)(=O)NC1CC(/N=C(/NS(=O)(=O)c2ccc(Cl)cc2)N2C[C@@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)C1.

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

The InChIKey is PHLBBNBRBHMEBH-IWAAJCSBSA-N. The full InChI is InChI=1S/C26H26Cl2N6O4S2/c27-19-8-6-18(7-9-19)25-24(17-4-2-1-3-5-17)16-34(31-25)26(30-21-14-22(15-21)32-40(29,37)38)33-39(35,36)23-12-10-20(28)11-13-23/h1-13,21-22,24,32H,14-16H2,(H,30,33)(H2,29,37,38)/t21?,22?,24-/m0/s1.

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

(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[3-(sulfamoylamino)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 621.57 g/mol, XLogP of 3.46, 7 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'-[3-(sulfamoylamino)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 169235690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).