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

C15H25FN4O2S — CID 111785921

IUPAC1-[2-(2-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccccc1F)NCC(C)(C)NS(C)(=O)=O
InChIInChI=1S/C15H25FN4O2S/c1-15(2,20-23(4,21)22)11-19-14(17-3)18-10-9-12-7-5-6-8-13(12)16/h5-8,20H,9-11H2,1-4H3,(H2,17,18,19)
InChIKeyLOPFBFPOCHWREF-UHFFFAOYSA-N
MW344.46 g/mol
LogP0.86
Rot. Bonds7

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

1-[2-(2-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine (PubChem CID 111785921) has the molecular formula C15H25FN4O2S and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine
PubChem CID111785921
Molecular FormulaC15H25FN4O2S
Molecular Weight344.46 g/mol
Exact Mass344.17
IUPAC Name1-[2-(2-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccccc1F)NCC(C)(C)NS(C)(=O)=O
InChIInChI=1S/C15H25FN4O2S/c1-15(2,20-23(4,21)22)11-19-14(17-3)18-10-9-12-7-5-6-8-13(12)16/h5-8,20H,9-11H2,1-4H3,(H2,17,18,19)
InChIKeyLOPFBFPOCHWREF-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-(4-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine
CID 111782794
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]guanidine
CID 111783637
1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111785516
1-[2-(2-fluorophenyl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266097
1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111779891
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111361845
1-[2-(2-fluorophenyl)ethyl]-2,3-dimethylguanidine
CID 110914261
tert-butyl 2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetate
CID 111785937
N-tert-butyl-2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111362723
tert-butyl N-[3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111361096
1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111982916
1-[2-(2-fluorophenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340223

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine?
The IUPAC name of 1-[2-(2-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine (CID 111785921) is 1-[2-(2-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(2-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(2-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine is C/N=C(/NCCc1ccccc1F)NCC(C)(C)NS(C)(=O)=O.
What is the InChIKey of 1-[2-(2-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine?
The InChIKey is LOPFBFPOCHWREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN4O2S/c1-15(2,20-23(4,21)22)11-19-14(17-3)18-10-9-12-7-5-6-8-13(12)16/h5-8,20H,9-11H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-[2-(2-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine?
1-[2-(2-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-(2-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine is sourced from PubChem (CID 111785921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).