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

C18H28F3IN4O2S — CID 109376382

IUPACN-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H27F3N4O2S.HI/c1-4-22-17(23-13-15-5-7-16(8-6-15)28(3,26)27)25-11-9-24(10-12-25)14(2)18(19,20)21;/h5-8,14H,4,9-13H2,1-3H3,(H,22,23);1H
InChIKeyHATSPJCILCRGDF-UHFFFAOYSA-N
MW548.41 g/mol
LogP2.74
Rot. Bonds5

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

N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376382) has the molecular formula C18H28F3IN4O2S and a molecular weight of 548.41 g/mol. Its IUPAC name is N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376382
Molecular FormulaC18H28F3IN4O2S
Molecular Weight548.41 g/mol
Exact Mass548.09
IUPAC NameN-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C18H27F3N4O2S.HI/c1-4-22-17(23-13-15-5-7-16(8-6-15)28(3,26)27)25-11-9-24(10-12-25)14(2)18(19,20)21;/h5-8,14H,4,9-13H2,1-3H3,(H,22,23);1H
InChIKeyHATSPJCILCRGDF-UHFFFAOYSA-N
XLogP2.74
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376382) is N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is HATSPJCILCRGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O2S.HI/c1-4-22-17(23-13-15-5-7-16(8-6-15)28(3,26)27)25-11-9-24(10-12-25)14(2)18(19,20)21;/h5-8,14H,4,9-13H2,1-3H3,(H,22,23);1H.
What are the key properties of N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 548.41 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(4-methylsulfonylphenyl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).