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

C27H26Cl2N6O4S2 — CID 169235200

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

(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[3-(sulfamoyliminomethyl)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 169235200) has the molecular formula C27H26Cl2N6O4S2 and a molecular weight of 633.58 g/mol. Its IUPAC name is (4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[3-(sulfamoyliminomethyl)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

• Compound Name: (4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[3-(sulfamoyliminomethyl)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide
• PubChem CID: 169235200
• Molecular Formula: C27H26Cl2N6O4S2
• Molecular Weight: 633.58 g/mol
• Exact Mass: 632.08
• IUPAC Name: (4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[3-(sulfamoyliminomethyl)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide
• SMILES: NS(=O)(=O)N=CC1CC(/N=C(/NS(=O)(=O)c2ccc(Cl)cc2)N2C[C@@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)C1
• InChI: InChI=1S/C27H26Cl2N6O4S2/c28-21-8-6-20(7-9-21)26-25(19-4-2-1-3-5-19)17-35(33-26)27(32-23-14-18(15-23)16-31-41(30,38)39)34-40(36,37)24-12-10-22(29)11-13-24/h1-13,16,18,23,25H,14-15,17H2,(H,32,34)(H2,30,38,39)/t18?,23?,25-/m0/s1
• InChIKey: QQGHYASOYBBNAH-GRNMKTRDSA-N
• XLogP: 4.18
• TPSA: 146.65 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	633.58
LogP ≤ 5	4.18
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)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[3-(sulfamoyliminomethyl)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide?

The IUPAC name of (4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[3-(sulfamoyliminomethyl)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide (CID 169235200) is (4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[3-(sulfamoyliminomethyl)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide.

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

The canonical SMILES for (4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[3-(sulfamoyliminomethyl)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide is NS(=O)(=O)N=CC1CC(/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-(sulfamoyliminomethyl)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide?

The InChIKey is QQGHYASOYBBNAH-GRNMKTRDSA-N. The full InChI is InChI=1S/C27H26Cl2N6O4S2/c28-21-8-6-20(7-9-21)26-25(19-4-2-1-3-5-19)17-35(33-26)27(32-23-14-18(15-23)16-31-41(30,38)39)34-40(36,37)24-12-10-22(29)11-13-24/h1-13,16,18,23,25H,14-15,17H2,(H,32,34)(H2,30,38,39)/t18?,23?,25-/m0/s1.

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

(4R)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[3-(sulfamoyliminomethyl)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 633.58 g/mol, XLogP of 4.18, 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)-N-(4-chlorophenyl)sulfonyl-4-phenyl-N'-[3-(sulfamoyliminomethyl)cyclobutyl]-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 169235200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).