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

C12H19FN4O2S — CID 111231619

IUPAC1-[(4-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCNS(C)(=O)=O)NCc1ccc(F)cc1
InChIInChI=1S/C12H19FN4O2S/c1-14-12(15-7-8-17-20(2,18)19)16-9-10-3-5-11(13)6-4-10/h3-6,17H,7-9H2,1-2H3,(H2,14,15,16)
InChIKeyLRPUOZHXMKFTII-UHFFFAOYSA-N
MW302.38 g/mol
LogP0.04
Rot. Bonds6

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

1-[(4-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine (PubChem CID 111231619) has the molecular formula C12H19FN4O2S and a molecular weight of 302.38 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
PubChem CID111231619
Molecular FormulaC12H19FN4O2S
Molecular Weight302.38 g/mol
Exact Mass302.12
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCNS(C)(=O)=O)NCc1ccc(F)cc1
InChIInChI=1S/C12H19FN4O2S/c1-14-12(15-7-8-17-20(2,18)19)16-9-10-3-5-11(13)6-4-10/h3-6,17H,7-9H2,1-2H3,(H2,14,15,16)
InChIKeyLRPUOZHXMKFTII-UHFFFAOYSA-N
XLogP0.04
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871014
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-[3-(ethylsulfonylamino)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232828
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111231229
1-[2-(4-fluorophenoxy)propyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111678050
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111782852
tert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111233545
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111229219
1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111233396
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111231512
tert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111233544

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine (CID 111231619) is 1-[(4-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine is C/N=C(\NCCNS(C)(=O)=O)NCc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine?
The InChIKey is LRPUOZHXMKFTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN4O2S/c1-14-12(15-7-8-17-20(2,18)19)16-9-10-3-5-11(13)6-4-10/h3-6,17H,7-9H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine?
1-[(4-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine has a molecular weight of 302.38 g/mol, XLogP of 0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine is sourced from PubChem (CID 111231619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).