N'-methyl-N-(2-methylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

C12H23F3N4O2S — CID 109376119

IUPACN'-methyl-N-(2-methylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCS(C)(=O)=O)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C12H23F3N4O2S/c1-10(12(13,14)15)18-5-7-19(8-6-18)11(16-2)17-4-9-22(3,20)21/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyCQJHWRZDTOOORL-UHFFFAOYSA-N
MW344.40 g/mol
LogP0.17
Rot. Bonds4

About N'-methyl-N-(2-methylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide

N'-methyl-N-(2-methylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376119) has the molecular formula C12H23F3N4O2S and a molecular weight of 344.40 g/mol. Its IUPAC name is N'-methyl-N-(2-methylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-(2-methylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376119
Molecular FormulaC12H23F3N4O2S
Molecular Weight344.40 g/mol
Exact Mass344.15
IUPAC NameN'-methyl-N-(2-methylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESC/N=C(\NCCS(C)(=O)=O)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C12H23F3N4O2S/c1-10(12(13,14)15)18-5-7-19(8-6-18)11(16-2)17-4-9-22(3,20)21/h10H,4-9H2,1-3H3,(H,16,17)
InChIKeyCQJHWRZDTOOORL-UHFFFAOYSA-N
XLogP0.17
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 50.17
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'}

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(2-methylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-(2-methylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376119) is N'-methyl-N-(2-methylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-(2-methylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-(2-methylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is C/N=C(\NCCS(C)(=O)=O)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N'-methyl-N-(2-methylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is CQJHWRZDTOOORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4O2S/c1-10(12(13,14)15)18-5-7-19(8-6-18)11(16-2)17-4-9-22(3,20)21/h10H,4-9H2,1-3H3,(H,16,17).
What are the key properties of N'-methyl-N-(2-methylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N'-methyl-N-(2-methylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 344.40 g/mol, XLogP of 0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(2-methylsulfonylethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).