(3S,4Z)-4-[iodo-(4-methylphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine

C21H23IN2O4S — CID 162416724

About (3S,4Z)-4-[iodo-(4-methylphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine

(3S,4Z)-4-[iodo-(4-methylphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine (PubChem CID 162416724) has the molecular formula C21H23IN2O4S and a molecular weight of 526.40 g/mol. Its IUPAC name is (3S,4Z)-4-[iodo-(4-methylphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine.

Molecular Properties

• Compound Name: (3S,4Z)-4-[iodo-(4-methylphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
• PubChem CID: 162416724
• Molecular Formula: C21H23IN2O4S
• Molecular Weight: 526.40 g/mol
• Exact Mass: 526.04
• IUPAC Name: (3S,4Z)-4-[iodo-(4-methylphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
• SMILES: Cc1ccc(/C(I)=C2/CN(S(=O)(=O)c3ccc(C)cc3)C[C@]2(C)C[N+](=O)[O-])cc1
• InChI: InChI=1S/C21H23IN2O4S/c1-15-4-8-17(9-5-15)20(22)19-12-23(13-21(19,3)14-24(25)26)29(27,28)18-10-6-16(2)7-11-18/h4-11H,12-14H2,1-3H3/b20-19+/t21-/m1/s1
• InChIKey: PMFAZEASRONDCG-RABMLOOZSA-N
• XLogP: 4.44
• TPSA: 80.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.40
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4Z)-4-[iodo-(4-methylphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine?

The IUPAC name of (3S,4Z)-4-[iodo-(4-methylphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine (CID 162416724) is (3S,4Z)-4-[iodo-(4-methylphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine.

What is the SMILES notation for (3S,4Z)-4-[iodo-(4-methylphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine?

The canonical SMILES for (3S,4Z)-4-[iodo-(4-methylphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine is Cc1ccc(/C(I)=C2/CN(S(=O)(=O)c3ccc(C)cc3)C[C@]2(C)C[N+](=O)[O-])cc1.

What is the InChIKey of (3S,4Z)-4-[iodo-(4-methylphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine?

The InChIKey is PMFAZEASRONDCG-RABMLOOZSA-N. The full InChI is InChI=1S/C21H23IN2O4S/c1-15-4-8-17(9-5-15)20(22)19-12-23(13-21(19,3)14-24(25)26)29(27,28)18-10-6-16(2)7-11-18/h4-11H,12-14H2,1-3H3/b20-19+/t21-/m1/s1.

What are the key properties of (3S,4Z)-4-[iodo-(4-methylphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine?

(3S,4Z)-4-[iodo-(4-methylphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine has a molecular weight of 526.40 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4Z)-4-[iodo-(4-methylphenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine is sourced from PubChem (CID 162416724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).