N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C19H30F3IN4O2S — CID 109377208

About N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109377208) has the molecular formula C19H30F3IN4O2S and a molecular weight of 562.44 g/mol. Its IUPAC name is N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109377208
• Molecular Formula: C19H30F3IN4O2S
• Molecular Weight: 562.44 g/mol
• Exact Mass: 562.11
• IUPAC Name: N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCc1ccc(S(C)(=O)=O)cc1)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C19H29F3N4O2S.HI/c1-4-23-18(26-13-11-25(12-14-26)15(2)19(20,21)22)24-10-9-16-5-7-17(8-6-16)29(3,27)28;/h5-8,15H,4,9-14H2,1-3H3,(H,23,24);1H
• InChIKey: WZXBMZPDPMVQLK-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 65.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.44
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109377208) is N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1ccc(S(C)(=O)=O)cc1)N1CCN(C(C)C(F)(F)F)CC1.I.

What is the InChIKey of N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is WZXBMZPDPMVQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O2S.HI/c1-4-23-18(26-13-11-25(12-14-26)15(2)19(20,21)22)24-10-9-16-5-7-17(8-6-16)29(3,27)28;/h5-8,15H,4,9-14H2,1-3H3,(H,23,24);1H.

What are the key properties of N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 562.44 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109377208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).