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

C21H20F3IN2O4S — CID 162416722

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

(3S,4Z)-4-[iodo-[4-(trifluoromethyl)phenyl]methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine (PubChem CID 162416722) has the molecular formula C21H20F3IN2O4S and a molecular weight of 580.37 g/mol. Its IUPAC name is (3S,4Z)-4-[iodo-[4-(trifluoromethyl)phenyl]methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine.

Molecular Properties

• Compound Name: (3S,4Z)-4-[iodo-[4-(trifluoromethyl)phenyl]methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
• PubChem CID: 162416722
• Molecular Formula: C21H20F3IN2O4S
• Molecular Weight: 580.37 g/mol
• Exact Mass: 580.01
• IUPAC Name: (3S,4Z)-4-[iodo-[4-(trifluoromethyl)phenyl]methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine
• SMILES: Cc1ccc(S(=O)(=O)N2C/C(=C(\I)c3ccc(C(F)(F)F)cc3)[C@@](C)(C[N+](=O)[O-])C2)cc1
• InChI: InChI=1S/C21H20F3IN2O4S/c1-14-3-9-17(10-4-14)32(30,31)26-11-18(20(2,12-26)13-27(28)29)19(25)15-5-7-16(8-6-15)21(22,23)24/h3-10H,11-13H2,1-2H3/b19-18+/t20-/m1/s1
• InChIKey: WPNLZHLLCUGXDU-LNEUUDGLSA-N
• XLogP: 5.15
• 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	580.37
LogP ≤ 5	5.15
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-(trifluoromethyl)phenyl]methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine?

The IUPAC name of (3S,4Z)-4-[iodo-[4-(trifluoromethyl)phenyl]methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine (CID 162416722) is (3S,4Z)-4-[iodo-[4-(trifluoromethyl)phenyl]methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine.

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

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

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

The InChIKey is WPNLZHLLCUGXDU-LNEUUDGLSA-N. The full InChI is InChI=1S/C21H20F3IN2O4S/c1-14-3-9-17(10-4-14)32(30,31)26-11-18(20(2,12-26)13-27(28)29)19(25)15-5-7-16(8-6-15)21(22,23)24/h3-10H,11-13H2,1-2H3/b19-18+/t20-/m1/s1.

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

(3S,4Z)-4-[iodo-[4-(trifluoromethyl)phenyl]methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine has a molecular weight of 580.37 g/mol, XLogP of 5.15, 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-(trifluoromethyl)phenyl]methylidene]-3-methyl-1-(4-methylphenyl)sulfonyl-3-(nitromethyl)pyrrolidine is sourced from PubChem (CID 162416722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).