1-[2-(4-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine

C15H25FN4O2S — CID 111782794

IUPAC1-[2-(4-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc(F)cc1)NCC(C)(C)NS(C)(=O)=O
InChIInChI=1S/C15H25FN4O2S/c1-15(2,20-23(4,21)22)11-19-14(17-3)18-10-9-12-5-7-13(16)8-6-12/h5-8,20H,9-11H2,1-4H3,(H2,17,18,19)
InChIKeyZCGBDIAUDANICS-UHFFFAOYSA-N
MW344.46 g/mol
LogP0.86
Rot. Bonds7

About 1-[2-(4-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine

1-[2-(4-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine (PubChem CID 111782794) has the molecular formula C15H25FN4O2S and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine
PubChem CID111782794
Molecular FormulaC15H25FN4O2S
Molecular Weight344.46 g/mol
Exact Mass344.17
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc(F)cc1)NCC(C)(C)NS(C)(=O)=O
InChIInChI=1S/C15H25FN4O2S/c1-15(2,20-23(4,21)22)11-19-14(17-3)18-10-9-12-5-7-13(16)8-6-12/h5-8,20H,9-11H2,1-4H3,(H2,17,18,19)
InChIKeyZCGBDIAUDANICS-UHFFFAOYSA-N
XLogP0.86
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 50.86
H-Bond Donors ≤ 53
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

1-[2-(2-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine
CID 111785921
N-[2-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111230275
1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111785516
1-[3-(ethylsulfonylamino)propyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230265
1-[(4-chlorophenyl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine
CID 111780621
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230733
1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111783129
1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111228815
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111230352
1-[2-(methanesulfonamido)-2-methylpropyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111779047
1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111779891
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111784145

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine (CID 111782794) is 1-[2-(4-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine is C/N=C(/NCCc1ccc(F)cc1)NCC(C)(C)NS(C)(=O)=O.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine?
The InChIKey is ZCGBDIAUDANICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN4O2S/c1-15(2,20-23(4,21)22)11-19-14(17-3)18-10-9-12-5-7-13(16)8-6-12/h5-8,20H,9-11H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine?
1-[2-(4-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine has a molecular weight of 344.46 g/mol, XLogP of 0.86, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine is sourced from PubChem (CID 111782794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).