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

C13H26F3N5O2S — CID 109376323

IUPACN-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCNS(C)(=O)=O)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C13H26F3N5O2S/c1-4-17-12(18-5-6-19-24(3,22)23)21-9-7-20(8-10-21)11(2)13(14,15)16/h11,19H,4-10H2,1-3H3,(H,17,18)
InChIKeyOIJROQVJOKOOJF-UHFFFAOYSA-N
MW373.45 g/mol
LogP0.07
Rot. Bonds6

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

N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (PubChem CID 109376323) has the molecular formula C13H26F3N5O2S and a molecular weight of 373.45 g/mol. Its IUPAC name is N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
PubChem CID109376323
Molecular FormulaC13H26F3N5O2S
Molecular Weight373.45 g/mol
Exact Mass373.18
IUPAC NameN-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
SMILESCCN/C(=N\CCNS(C)(=O)=O)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C13H26F3N5O2S/c1-4-17-12(18-5-6-19-24(3,22)23)21-9-7-20(8-10-21)11(2)13(14,15)16/h11,19H,4-10H2,1-3H3,(H,17,18)
InChIKeyOIJROQVJOKOOJF-UHFFFAOYSA-N
XLogP0.07
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 50.07
H-Bond Donors ≤ 52
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-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide (CID 109376323) is N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is CCN/C(=N\CCNS(C)(=O)=O)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
The InChIKey is OIJROQVJOKOOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F3N5O2S/c1-4-17-12(18-5-6-19-24(3,22)23)21-9-7-20(8-10-21)11(2)13(14,15)16/h11,19H,4-10H2,1-3H3,(H,17,18).
What are the key properties of N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide?
N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide has a molecular weight of 373.45 g/mol, XLogP of 0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(methanesulfonamido)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 109376323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).