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

C16H31F3IN5O2S — CID 109378913

IUPACN-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)NCC1CCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H30F3N5O2S.HI/c1-13(16(17,18)19)23-7-9-24(10-8-23)15(20-2)21-6-11-27(25,26)22-12-14-4-3-5-14;/h13-14,22H,3-12H2,1-2H3,(H,20,21);1H
InChIKeyVIRZQCRVXZXAGN-UHFFFAOYSA-N
MW541.42 g/mol
LogP1.47
Rot. Bonds7

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

N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109378913) has the molecular formula C16H31F3IN5O2S and a molecular weight of 541.42 g/mol. Its IUPAC name is N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
PubChem CID109378913
Molecular FormulaC16H31F3IN5O2S
Molecular Weight541.42 g/mol
Exact Mass541.12
IUPAC NameN-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)NCC1CCC1)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H30F3N5O2S.HI/c1-13(16(17,18)19)23-7-9-24(10-8-23)15(20-2)21-6-11-27(25,26)22-12-14-4-3-5-14;/h13-14,22H,3-12H2,1-2H3,(H,20,21);1H
InChIKeyVIRZQCRVXZXAGN-UHFFFAOYSA-N
XLogP1.47
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.42
LogP ≤ 51.47
H-Bond Donors ≤ 52
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-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109378913) is N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCS(=O)(=O)NCC1CCC1)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is VIRZQCRVXZXAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3N5O2S.HI/c1-13(16(17,18)19)23-7-9-24(10-8-23)15(20-2)21-6-11-27(25,26)22-12-14-4-3-5-14;/h13-14,22H,3-12H2,1-2H3,(H,20,21);1H.
What are the key properties of N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?
N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 541.42 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109378913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).