(3S,4Z)-4-[(4-tert-butylphenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine

C24H29IN2O4S — CID 162416731

About (3S,4Z)-4-[(4-tert-butylphenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine

(3S,4Z)-4-[(4-tert-butylphenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine (PubChem CID 162416731) has the molecular formula C24H29IN2O4S and a molecular weight of 568.48 g/mol. Its IUPAC name is (3S,4Z)-4-[(4-tert-butylphenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine.

Molecular Properties

• Compound Name: (3S,4Z)-4-[(4-tert-butylphenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
• PubChem CID: 162416731
• Molecular Formula: C24H29IN2O4S
• Molecular Weight: 568.48 g/mol
• Exact Mass: 568.09
• IUPAC Name: (3S,4Z)-4-[(4-tert-butylphenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
• SMILES: Cc1ccc(S(=O)(=O)N2C/C(=C(\I)c3ccc(C(C)(C)C)cc3)[C@@](C)(C[N+](=O)[O-])C2)cc1
• InChI: InChI=1S/C24H29IN2O4S/c1-17-6-12-20(13-7-17)32(30,31)26-14-21(24(5,15-26)16-27(28)29)22(25)18-8-10-19(11-9-18)23(2,3)4/h6-13H,14-16H2,1-5H3/b22-21+/t24-/m1/s1
• InChIKey: PSQFPROGNYUZJV-MQAYTSPESA-N
• XLogP: 5.43
• TPSA: 80.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.48
LogP ≤ 5	5.43
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-[(4-tert-butylphenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine?

The IUPAC name of (3S,4Z)-4-[(4-tert-butylphenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine (CID 162416731) is (3S,4Z)-4-[(4-tert-butylphenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine.

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

The canonical SMILES for (3S,4Z)-4-[(4-tert-butylphenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine is Cc1ccc(S(=O)(=O)N2C/C(=C(\I)c3ccc(C(C)(C)C)cc3)[C@@](C)(C[N+](=O)[O-])C2)cc1.

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

The InChIKey is PSQFPROGNYUZJV-MQAYTSPESA-N. The full InChI is InChI=1S/C24H29IN2O4S/c1-17-6-12-20(13-7-17)32(30,31)26-14-21(24(5,15-26)16-27(28)29)22(25)18-8-10-19(11-9-18)23(2,3)4/h6-13H,14-16H2,1-5H3/b22-21+/t24-/m1/s1.

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

(3S,4Z)-4-[(4-tert-butylphenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine has a molecular weight of 568.48 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4Z)-4-[(4-tert-butylphenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine is sourced from PubChem (CID 162416731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).