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

C16H30F3N5O2S — CID 109378914

IUPACN-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCS(=O)(=O)NCC1CCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H30F3N5O2S/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)
InChIKeyRXIYLMBZWNTOED-UHFFFAOYSA-N
MW413.51 g/mol
LogP0.85
Rot. Bonds7

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

N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109378914) has the molecular formula C16H30F3N5O2S and a molecular weight of 413.51 g/mol. Its IUPAC name is N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109378914
Molecular FormulaC16H30F3N5O2S
Molecular Weight413.51 g/mol
Exact Mass413.21
IUPAC NameN-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCS(=O)(=O)NCC1CCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H30F3N5O2S/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)
InChIKeyRXIYLMBZWNTOED-UHFFFAOYSA-N
XLogP0.85
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 50.85
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'}

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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?
The IUPAC name of N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109378914) is N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCCS(=O)(=O)NCC1CCC1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is RXIYLMBZWNTOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3N5O2S/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).
What are the key properties of N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-[2-(cyclobutylmethylsulfamoyl)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 413.51 g/mol, XLogP of 0.85, 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 is sourced from PubChem (CID 109378914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).