N-ethyl-N'-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-4-methylpiperidine-1-carboximidamide

C18H29FN4O2S — CID 111210959

IUPACN-ethyl-N'-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-4-methylpiperidine-1-carboximidamide
SMILESCCN/C(=N\CCS(=O)(=O)Nc1ccc(C)c(F)c1)N1CCC(C)CC1
InChIInChI=1S/C18H29FN4O2S/c1-4-20-18(23-10-7-14(2)8-11-23)21-9-12-26(24,25)22-16-6-5-15(3)17(19)13-16/h5-6,13-14,22H,4,7-12H2,1-3H3,(H,20,21)
InChIKeyBLFQSYVWQPAYMR-UHFFFAOYSA-N
MW384.52 g/mol
LogP2.57
Rot. Bonds6

About N-ethyl-N'-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-4-methylpiperidine-1-carboximidamide

N-ethyl-N'-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-4-methylpiperidine-1-carboximidamide (PubChem CID 111210959) has the molecular formula C18H29FN4O2S and a molecular weight of 384.52 g/mol. Its IUPAC name is N-ethyl-N'-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-4-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-4-methylpiperidine-1-carboximidamide
PubChem CID111210959
Molecular FormulaC18H29FN4O2S
Molecular Weight384.52 g/mol
Exact Mass384.20
IUPAC NameN-ethyl-N'-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-4-methylpiperidine-1-carboximidamide
SMILESCCN/C(=N\CCS(=O)(=O)Nc1ccc(C)c(F)c1)N1CCC(C)CC1
InChIInChI=1S/C18H29FN4O2S/c1-4-20-18(23-10-7-14(2)8-11-23)21-9-12-26(24,25)22-16-6-5-15(3)17(19)13-16/h5-6,13-14,22H,4,7-12H2,1-3H3,(H,20,21)
InChIKeyBLFQSYVWQPAYMR-UHFFFAOYSA-N
XLogP2.57
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-ethyl-N'-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-hydroxypyrrolidine-1-carboximidamide
CID 111550332
4-ethoxy-N-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-N'-methylpiperidine-1-carboximidamide
CID 111958291
4-ethoxy-N-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111958290
1-butyl-3-ethyl-2-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-1-methylguanidine;hydroiodide
CID 111158314
N-ethyl-4-methyl-N'-[2-[(4-methylphenyl)sulfonylamino]ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111210564
N'-[3-(benzenesulfonyl)propyl]-N-ethyl-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111210234
N-[2-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111212075
1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 110977776
N-ethyl-4-methyl-N'-propylpiperidine-1-carboximidamide
CID 111211579
N-[2-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111212076
1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110974384
N-ethyl-4-methyl-N'-(3,3,3-trifluoropropyl)piperidine-1-carboximidamide;hydroiodide
CID 111983930

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-4-methylpiperidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-4-methylpiperidine-1-carboximidamide (CID 111210959) is N-ethyl-N'-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-4-methylpiperidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-4-methylpiperidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-4-methylpiperidine-1-carboximidamide is CCN/C(=N\CCS(=O)(=O)Nc1ccc(C)c(F)c1)N1CCC(C)CC1.
What is the InChIKey of N-ethyl-N'-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-4-methylpiperidine-1-carboximidamide?
The InChIKey is BLFQSYVWQPAYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O2S/c1-4-20-18(23-10-7-14(2)8-11-23)21-9-12-26(24,25)22-16-6-5-15(3)17(19)13-16/h5-6,13-14,22H,4,7-12H2,1-3H3,(H,20,21).
What are the key properties of N-ethyl-N'-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-4-methylpiperidine-1-carboximidamide?
N-ethyl-N'-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-4-methylpiperidine-1-carboximidamide has a molecular weight of 384.52 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-4-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 111210959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).