(Z)-but-2-ene;2-chloro-3-methyl-4-[2-[(1E)-3-methylsulfonylbuta-1,3-dienyl]pyrrolidin-1-yl]benzonitrile

C21H27ClN2O2S — CID 143332847

About (Z)-but-2-ene;2-chloro-3-methyl-4-[2-[(1E)-3-methylsulfonylbuta-1,3-dienyl]pyrrolidin-1-yl]benzonitrile

(Z)-but-2-ene;2-chloro-3-methyl-4-[2-[(1E)-3-methylsulfonylbuta-1,3-dienyl]pyrrolidin-1-yl]benzonitrile (PubChem CID 143332847) has the molecular formula C21H27ClN2O2S and a molecular weight of 406.98 g/mol. Its IUPAC name is (Z)-but-2-ene;2-chloro-3-methyl-4-[2-[(1E)-3-methylsulfonylbuta-1,3-dienyl]pyrrolidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: (Z)-but-2-ene;2-chloro-3-methyl-4-[2-[(1E)-3-methylsulfonylbuta-1,3-dienyl]pyrrolidin-1-yl]benzonitrile
• PubChem CID: 143332847
• Molecular Formula: C21H27ClN2O2S
• Molecular Weight: 406.98 g/mol
• Exact Mass: 406.15
• IUPAC Name: (Z)-but-2-ene;2-chloro-3-methyl-4-[2-[(1E)-3-methylsulfonylbuta-1,3-dienyl]pyrrolidin-1-yl]benzonitrile
• SMILES: C/C=C\C.C=C(/C=C/C1CCCN1c1ccc(C#N)c(Cl)c1C)S(C)(=O)=O
• InChI: InChI=1S/C17H19ClN2O2S.C4H8/c1-12(23(3,21)22)6-8-15-5-4-10-20(15)16-9-7-14(11-19)17(18)13(16)2;1-3-4-2/h6-9,15H,1,4-5,10H2,2-3H3;3-4H,1-2H3/b8-6+;4-3-
• InChIKey: JQWBRGVOIOMNOT-JHUMDWJLSA-N
• XLogP: 5.19
• TPSA: 61.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.98
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;2-chloro-3-methyl-4-[2-[(1E)-3-methylsulfonylbuta-1,3-dienyl]pyrrolidin-1-yl]benzonitrile?

The IUPAC name of (Z)-but-2-ene;2-chloro-3-methyl-4-[2-[(1E)-3-methylsulfonylbuta-1,3-dienyl]pyrrolidin-1-yl]benzonitrile (CID 143332847) is (Z)-but-2-ene;2-chloro-3-methyl-4-[2-[(1E)-3-methylsulfonylbuta-1,3-dienyl]pyrrolidin-1-yl]benzonitrile.

What is the SMILES notation for (Z)-but-2-ene;2-chloro-3-methyl-4-[2-[(1E)-3-methylsulfonylbuta-1,3-dienyl]pyrrolidin-1-yl]benzonitrile?

The canonical SMILES for (Z)-but-2-ene;2-chloro-3-methyl-4-[2-[(1E)-3-methylsulfonylbuta-1,3-dienyl]pyrrolidin-1-yl]benzonitrile is C/C=C\C.C=C(/C=C/C1CCCN1c1ccc(C#N)c(Cl)c1C)S(C)(=O)=O.

What is the InChIKey of (Z)-but-2-ene;2-chloro-3-methyl-4-[2-[(1E)-3-methylsulfonylbuta-1,3-dienyl]pyrrolidin-1-yl]benzonitrile?

The InChIKey is JQWBRGVOIOMNOT-JHUMDWJLSA-N. The full InChI is InChI=1S/C17H19ClN2O2S.C4H8/c1-12(23(3,21)22)6-8-15-5-4-10-20(15)16-9-7-14(11-19)17(18)13(16)2;1-3-4-2/h6-9,15H,1,4-5,10H2,2-3H3;3-4H,1-2H3/b8-6+;4-3-.

What are the key properties of (Z)-but-2-ene;2-chloro-3-methyl-4-[2-[(1E)-3-methylsulfonylbuta-1,3-dienyl]pyrrolidin-1-yl]benzonitrile?

(Z)-but-2-ene;2-chloro-3-methyl-4-[2-[(1E)-3-methylsulfonylbuta-1,3-dienyl]pyrrolidin-1-yl]benzonitrile has a molecular weight of 406.98 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-ene;2-chloro-3-methyl-4-[2-[(1E)-3-methylsulfonylbuta-1,3-dienyl]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 143332847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).