4-[(Z)-iodo-[(4S)-4-methyl-1-(4-methylphenyl)sulfonyl-4-(nitromethyl)pyrrolidin-3-ylidene]methyl]benzonitrile

C21H20IN3O4S — CID 162416719

About 4-[(Z)-iodo-[(4S)-4-methyl-1-(4-methylphenyl)sulfonyl-4-(nitromethyl)pyrrolidin-3-ylidene]methyl]benzonitrile

4-[(Z)-iodo-[(4S)-4-methyl-1-(4-methylphenyl)sulfonyl-4-(nitromethyl)pyrrolidin-3-ylidene]methyl]benzonitrile (PubChem CID 162416719) has the molecular formula C21H20IN3O4S and a molecular weight of 537.38 g/mol. Its IUPAC name is 4-[(Z)-iodo-[(4S)-4-methyl-1-(4-methylphenyl)sulfonyl-4-(nitromethyl)pyrrolidin-3-ylidene]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(Z)-iodo-[(4S)-4-methyl-1-(4-methylphenyl)sulfonyl-4-(nitromethyl)pyrrolidin-3-ylidene]methyl]benzonitrile
• PubChem CID: 162416719
• Molecular Formula: C21H20IN3O4S
• Molecular Weight: 537.38 g/mol
• Exact Mass: 537.02
• IUPAC Name: 4-[(Z)-iodo-[(4S)-4-methyl-1-(4-methylphenyl)sulfonyl-4-(nitromethyl)pyrrolidin-3-ylidene]methyl]benzonitrile
• SMILES: Cc1ccc(S(=O)(=O)N2C/C(=C(\I)c3ccc(C#N)cc3)[C@@](C)(C[N+](=O)[O-])C2)cc1
• InChI: InChI=1S/C21H20IN3O4S/c1-15-3-9-18(10-4-15)30(28,29)24-12-19(21(2,13-24)14-25(26)27)20(22)17-7-5-16(11-23)6-8-17/h3-10H,12-14H2,1-2H3/b20-19+/t21-/m1/s1
• InChIKey: JSCZIPYFRSCCQF-RABMLOOZSA-N
• XLogP: 4.00
• TPSA: 104.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.38
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 4-[(Z)-iodo-[(4S)-4-methyl-1-(4-methylphenyl)sulfonyl-4-(nitromethyl)pyrrolidin-3-ylidene]methyl]benzonitrile?

The IUPAC name of 4-[(Z)-iodo-[(4S)-4-methyl-1-(4-methylphenyl)sulfonyl-4-(nitromethyl)pyrrolidin-3-ylidene]methyl]benzonitrile (CID 162416719) is 4-[(Z)-iodo-[(4S)-4-methyl-1-(4-methylphenyl)sulfonyl-4-(nitromethyl)pyrrolidin-3-ylidene]methyl]benzonitrile.

What is the SMILES notation for 4-[(Z)-iodo-[(4S)-4-methyl-1-(4-methylphenyl)sulfonyl-4-(nitromethyl)pyrrolidin-3-ylidene]methyl]benzonitrile?

The canonical SMILES for 4-[(Z)-iodo-[(4S)-4-methyl-1-(4-methylphenyl)sulfonyl-4-(nitromethyl)pyrrolidin-3-ylidene]methyl]benzonitrile is Cc1ccc(S(=O)(=O)N2C/C(=C(\I)c3ccc(C#N)cc3)[C@@](C)(C[N+](=O)[O-])C2)cc1.

What is the InChIKey of 4-[(Z)-iodo-[(4S)-4-methyl-1-(4-methylphenyl)sulfonyl-4-(nitromethyl)pyrrolidin-3-ylidene]methyl]benzonitrile?

The InChIKey is JSCZIPYFRSCCQF-RABMLOOZSA-N. The full InChI is InChI=1S/C21H20IN3O4S/c1-15-3-9-18(10-4-15)30(28,29)24-12-19(21(2,13-24)14-25(26)27)20(22)17-7-5-16(11-23)6-8-17/h3-10H,12-14H2,1-2H3/b20-19+/t21-/m1/s1.

What are the key properties of 4-[(Z)-iodo-[(4S)-4-methyl-1-(4-methylphenyl)sulfonyl-4-(nitromethyl)pyrrolidin-3-ylidene]methyl]benzonitrile?

4-[(Z)-iodo-[(4S)-4-methyl-1-(4-methylphenyl)sulfonyl-4-(nitromethyl)pyrrolidin-3-ylidene]methyl]benzonitrile has a molecular weight of 537.38 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-iodo-[(4S)-4-methyl-1-(4-methylphenyl)sulfonyl-4-(nitromethyl)pyrrolidin-3-ylidene]methyl]benzonitrile is sourced from PubChem (CID 162416719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).