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

C15H30F3N5O2S — CID 109376185

IUPACN-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCS(=O)(=O)N(C)CCCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H30F3N5O2S/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)
InChIKeyRAMCPBUDFWKRRA-UHFFFAOYSA-N
MW401.50 g/mol
LogP0.80
Rot. Bonds7

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

N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376185) has the molecular formula C15H30F3N5O2S and a molecular weight of 401.50 g/mol. Its IUPAC name is N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376185
Molecular FormulaC15H30F3N5O2S
Molecular Weight401.50 g/mol
Exact Mass401.21
IUPAC NameN-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCS(=O)(=O)N(C)CCCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C15H30F3N5O2S/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)
InChIKeyRAMCPBUDFWKRRA-UHFFFAOYSA-N
XLogP0.80
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 50.80
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'}

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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?
The IUPAC name of N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376185) is N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCS(=O)(=O)N(C)CCCN/C(=N\C)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is RAMCPBUDFWKRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30F3N5O2S/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).
What are the key properties of N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 401.50 g/mol, XLogP of 0.80, 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 is sourced from PubChem (CID 109376185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).