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

C20H26FN3O2S — CID 111306778

IUPAC2-[3-(benzenesulfonyl)propyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
SMILESCCN/C(=N\CCCS(=O)(=O)c1ccccc1)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C20H26FN3O2S/c1-3-22-20(24(2)16-17-10-12-18(21)13-11-17)23-14-7-15-27(25,26)19-8-5-4-6-9-19/h4-6,8-13H,3,7,14-16H2,1-2H3,(H,22,23)
InChIKeyQLIKBGUJZMZCAX-UHFFFAOYSA-N
MW391.51 g/mol
LogP3.09
Rot. Bonds8

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

2-[3-(benzenesulfonyl)propyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine (PubChem CID 111306778) has the molecular formula C20H26FN3O2S and a molecular weight of 391.51 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)propyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)propyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
PubChem CID111306778
Molecular FormulaC20H26FN3O2S
Molecular Weight391.51 g/mol
Exact Mass391.17
IUPAC Name2-[3-(benzenesulfonyl)propyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
SMILESCCN/C(=N\CCCS(=O)(=O)c1ccccc1)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C20H26FN3O2S/c1-3-22-20(24(2)16-17-10-12-18(21)13-11-17)23-14-7-15-27(25,26)19-8-5-4-6-9-19/h4-6,8-13H,3,7,14-16H2,1-2H3,(H,22,23)
InChIKeyQLIKBGUJZMZCAX-UHFFFAOYSA-N
XLogP3.09
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.09
H-Bond Donors ≤ 51
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

2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 111307940
2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111307939
2-[3-(benzenesulfonyl)propyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide
CID 110950747
1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110951479
1-benzyl-2-(3-benzylsulfonylpropyl)-3-ethyl-1-methylguanidine;hydroiodide
CID 110951401
1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
CID 110950928
2-[2-(benzenesulfonyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111287593
3-ethyl-1-[(4-fluorophenyl)methyl]-2-(5-methoxypentyl)-1-methylguanidine
CID 111307732
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111307457
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111307280
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111307415
3-ethyl-2-(2-ethylsulfonylethyl)-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285941

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)propyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine?
The IUPAC name of 2-[3-(benzenesulfonyl)propyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine (CID 111306778) is 2-[3-(benzenesulfonyl)propyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine.
What is the SMILES notation for 2-[3-(benzenesulfonyl)propyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine?
The canonical SMILES for 2-[3-(benzenesulfonyl)propyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine is CCN/C(=N\CCCS(=O)(=O)c1ccccc1)N(C)Cc1ccc(F)cc1.
What is the InChIKey of 2-[3-(benzenesulfonyl)propyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine?
The InChIKey is QLIKBGUJZMZCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2S/c1-3-22-20(24(2)16-17-10-12-18(21)13-11-17)23-14-7-15-27(25,26)19-8-5-4-6-9-19/h4-6,8-13H,3,7,14-16H2,1-2H3,(H,22,23).
What are the key properties of 2-[3-(benzenesulfonyl)propyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine?
2-[3-(benzenesulfonyl)propyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine has a molecular weight of 391.51 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)propyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine is sourced from PubChem (CID 111306778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).