N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C15H31F3IN5O2S — CID 109376184

IUPACN-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCS(=O)(=O)N(C)CCCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C15H30F3N5O2S.HI/c1-5-26(24,25)21(4)8-6-7-20-14(19-3)23-11-9-22(10-12-23)13(2)15(16,17)18;/h13H,5-12H2,1-4H3,(H,19,20);1H
InChIKeyTUASBVDDYNIWTQ-UHFFFAOYSA-N
MW529.41 g/mol
LogP1.42
Rot. Bonds7

About N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376184) has the molecular formula C15H31F3IN5O2S and a molecular weight of 529.41 g/mol. Its IUPAC name is N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109376184
Molecular FormulaC15H31F3IN5O2S
Molecular Weight529.41 g/mol
Exact Mass529.12
IUPAC NameN-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESCCS(=O)(=O)N(C)CCCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C15H30F3N5O2S.HI/c1-5-26(24,25)21(4)8-6-7-20-14(19-3)23-11-9-22(10-12-23)13(2)15(16,17)18;/h13H,5-12H2,1-4H3,(H,19,20);1H
InChIKeyTUASBVDDYNIWTQ-UHFFFAOYSA-N
XLogP1.42
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.41
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376184) is N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCS(=O)(=O)N(C)CCCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is TUASBVDDYNIWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30F3N5O2S.HI/c1-5-26(24,25)21(4)8-6-7-20-14(19-3)23-11-9-22(10-12-23)13(2)15(16,17)18;/h13H,5-12H2,1-4H3,(H,19,20);1H.
What are the key properties of N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 529.41 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).