1-[3-(benzenesulfonyl)propyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide

C18H22F2IN3O2S — CID 111902140

IUPAC1-[3-(benzenesulfonyl)propyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCS(=O)(=O)c1ccccc1)NCc1cc(F)ccc1F.I
InChIInChI=1S/C18H21F2N3O2S.HI/c1-21-18(23-13-14-12-15(19)8-9-17(14)20)22-10-5-11-26(24,25)16-6-3-2-4-7-16;/h2-4,6-9,12H,5,10-11,13H2,1H3,(H2,21,22,23);1H
InChIKeyWELFBWWZWBKLHW-UHFFFAOYSA-N
MW509.36 g/mol
LogP3.11
Rot. Bonds7

About 1-[3-(benzenesulfonyl)propyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide

1-[3-(benzenesulfonyl)propyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111902140) has the molecular formula C18H22F2IN3O2S and a molecular weight of 509.36 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)propyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)propyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111902140
Molecular FormulaC18H22F2IN3O2S
Molecular Weight509.36 g/mol
Exact Mass509.04
IUPAC Name1-[3-(benzenesulfonyl)propyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCS(=O)(=O)c1ccccc1)NCc1cc(F)ccc1F.I
InChIInChI=1S/C18H21F2N3O2S.HI/c1-21-18(23-13-14-12-15(19)8-9-17(14)20)22-10-5-11-26(24,25)16-6-3-2-4-7-16;/h2-4,6-9,12H,5,10-11,13H2,1H3,(H2,21,22,23);1H
InChIKeyWELFBWWZWBKLHW-UHFFFAOYSA-N
XLogP3.11
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.36
LogP ≤ 53.11
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[3-(benzenesulfonyl)propyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111889572
1-[3-(benzenesulfonyl)propyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889573
1-[3-(benzenesulfonyl)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853032
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111903148
1-[(2,5-difluorophenyl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine
CID 111902871
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111780718
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 109446253
N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111901474
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111902108
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(5-phenylpentyl)guanidine
CID 109445981
N-benzyl-3-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111903437
1-[3-(benzenesulfonyl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110974115

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)propyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(benzenesulfonyl)propyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide (CID 111902140) is 1-[3-(benzenesulfonyl)propyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(benzenesulfonyl)propyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(benzenesulfonyl)propyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCS(=O)(=O)c1ccccc1)NCc1cc(F)ccc1F.I.
What is the InChIKey of 1-[3-(benzenesulfonyl)propyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is WELFBWWZWBKLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O2S.HI/c1-21-18(23-13-14-12-15(19)8-9-17(14)20)22-10-5-11-26(24,25)16-6-3-2-4-7-16;/h2-4,6-9,12H,5,10-11,13H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[3-(benzenesulfonyl)propyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide?
1-[3-(benzenesulfonyl)propyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 509.36 g/mol, XLogP of 3.11, 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-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111902140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).