1-[3-(benzenesulfonyl)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine

C19H24FN3O2S — CID 111853032

IUPAC1-[3-(benzenesulfonyl)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCCS(=O)(=O)c1ccccc1)NCc1ccc(F)c(C)c1
InChIInChI=1S/C19H24FN3O2S/c1-15-13-16(9-10-18(15)20)14-23-19(21-2)22-11-6-12-26(24,25)17-7-4-3-5-8-17/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H2,21,22,23)
InChIKeyCAMWKFSPBOEDAU-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.66
Rot. Bonds7

About 1-[3-(benzenesulfonyl)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine

1-[3-(benzenesulfonyl)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine (PubChem CID 111853032) has the molecular formula C19H24FN3O2S and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
PubChem CID111853032
Molecular FormulaC19H24FN3O2S
Molecular Weight377.49 g/mol
Exact Mass377.16
IUPAC Name1-[3-(benzenesulfonyl)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCCCS(=O)(=O)c1ccccc1)NCc1ccc(F)c(C)c1
InChIInChI=1S/C19H24FN3O2S/c1-15-13-16(9-10-18(15)20)14-23-19(21-2)22-11-6-12-26(24,25)17-7-4-3-5-8-17/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H2,21,22,23)
InChIKeyCAMWKFSPBOEDAU-UHFFFAOYSA-N
XLogP2.66
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.66
H-Bond Donors ≤ 52
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-(3-benzylsulfonylpropyl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853713
1-[3-(benzenesulfonyl)propyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111902140
1-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111151501
N-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111853256
1-[2-(ethylsulfonylamino)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111854332
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111844628
1-[2-(diethylsulfamoyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111998152
1-[4-(diethylamino)butyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111854346
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111226644
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111854270
1-[3-(benzenesulfonyl)propyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889573
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853632

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[3-(benzenesulfonyl)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine (CID 111853032) is 1-[3-(benzenesulfonyl)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(benzenesulfonyl)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(benzenesulfonyl)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine is C/N=C(\NCCCS(=O)(=O)c1ccccc1)NCc1ccc(F)c(C)c1.
What is the InChIKey of 1-[3-(benzenesulfonyl)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
The InChIKey is CAMWKFSPBOEDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O2S/c1-15-13-16(9-10-18(15)20)14-23-19(21-2)22-11-6-12-26(24,25)17-7-4-3-5-8-17/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[3-(benzenesulfonyl)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
1-[3-(benzenesulfonyl)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine has a molecular weight of 377.49 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111853032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).