N-ethyl-4-(2-fluorophenyl)-N'-[2-(methanesulfonamido)ethyl]piperazine-1-carboximidamide

C16H26FN5O2S — CID 111148643

IUPACN-ethyl-4-(2-fluorophenyl)-N'-[2-(methanesulfonamido)ethyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCNS(C)(=O)=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C16H26FN5O2S/c1-3-18-16(19-8-9-20-25(2,23)24)22-12-10-21(11-13-22)15-7-5-4-6-14(15)17/h4-7,20H,3,8-13H2,1-2H3,(H,18,19)
InChIKeyBQVIRXZEAWBSRE-UHFFFAOYSA-N
MW371.48 g/mol
LogP0.46
Rot. Bonds6

About N-ethyl-4-(2-fluorophenyl)-N'-[2-(methanesulfonamido)ethyl]piperazine-1-carboximidamide

N-ethyl-4-(2-fluorophenyl)-N'-[2-(methanesulfonamido)ethyl]piperazine-1-carboximidamide (PubChem CID 111148643) has the molecular formula C16H26FN5O2S and a molecular weight of 371.48 g/mol. Its IUPAC name is N-ethyl-4-(2-fluorophenyl)-N'-[2-(methanesulfonamido)ethyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-(2-fluorophenyl)-N'-[2-(methanesulfonamido)ethyl]piperazine-1-carboximidamide
PubChem CID111148643
Molecular FormulaC16H26FN5O2S
Molecular Weight371.48 g/mol
Exact Mass371.18
IUPAC NameN-ethyl-4-(2-fluorophenyl)-N'-[2-(methanesulfonamido)ethyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCNS(C)(=O)=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C16H26FN5O2S/c1-3-18-16(19-8-9-20-25(2,23)24)22-12-10-21(11-13-22)15-7-5-4-6-14(15)17/h4-7,20H,3,8-13H2,1-2H3,(H,18,19)
InChIKeyBQVIRXZEAWBSRE-UHFFFAOYSA-N
XLogP0.46
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 50.46
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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Related Compounds

N-ethyl-4-(2-fluorophenyl)-N'-(2-sulfamoylethyl)piperazine-1-carboximidamide
CID 111148489
N-ethyl-4-(2-hydroxyphenyl)-N'-[3-(methanesulfonamido)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111185533
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[2-(methanesulfonamido)ethyl]piperazine-1-carboximidamide
CID 111264391
N-ethyl-4-(2-fluorophenyl)-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)piperazine-1-carboximidamide
CID 111148669
N,N-diethyl-3-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]propanamide
CID 111148661
methyl 5-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide
CID 111149133
N-ethyl-4-(2-fluorophenyl)-N'-(2-imidazol-1-ylethyl)piperazine-1-carboximidamide
CID 111148161
2-[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 111148671
N-ethyl-4-(2-fluorophenyl)-N'-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide
CID 111148962
N-ethyl-4-(2-fluorophenyl)-N'-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide
CID 111148463
N-ethyl-4-(2-fluorophenyl)-N'-(3-propan-2-yloxypropyl)piperazine-1-carboximidamide;hydroiodide
CID 111148462
N-ethyl-4-(2-fluorophenyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide
CID 111148363

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(2-fluorophenyl)-N'-[2-(methanesulfonamido)ethyl]piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-(2-fluorophenyl)-N'-[2-(methanesulfonamido)ethyl]piperazine-1-carboximidamide (CID 111148643) is N-ethyl-4-(2-fluorophenyl)-N'-[2-(methanesulfonamido)ethyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-(2-fluorophenyl)-N'-[2-(methanesulfonamido)ethyl]piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-(2-fluorophenyl)-N'-[2-(methanesulfonamido)ethyl]piperazine-1-carboximidamide is CCN/C(=N\CCNS(C)(=O)=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of N-ethyl-4-(2-fluorophenyl)-N'-[2-(methanesulfonamido)ethyl]piperazine-1-carboximidamide?
The InChIKey is BQVIRXZEAWBSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN5O2S/c1-3-18-16(19-8-9-20-25(2,23)24)22-12-10-21(11-13-22)15-7-5-4-6-14(15)17/h4-7,20H,3,8-13H2,1-2H3,(H,18,19).
What are the key properties of N-ethyl-4-(2-fluorophenyl)-N'-[2-(methanesulfonamido)ethyl]piperazine-1-carboximidamide?
N-ethyl-4-(2-fluorophenyl)-N'-[2-(methanesulfonamido)ethyl]piperazine-1-carboximidamide has a molecular weight of 371.48 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(2-fluorophenyl)-N'-[2-(methanesulfonamido)ethyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111148643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).