1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine

C22H30FN5O2S — CID 111797600

IUPAC1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
SMILESC/N=C(\NCCc1cccc(F)c1)NCc1ccccc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C22H30FN5O2S/c1-24-22(25-11-10-18-6-5-8-20(23)16-18)26-17-19-7-3-4-9-21(19)31(29,30)28-14-12-27(2)13-15-28/h3-9,16H,10-15,17H2,1-2H3,(H2,24,25,26)
InChIKeyFJRBSECCXUKDOS-UHFFFAOYSA-N
MW447.58 g/mol
LogP1.67
Rot. Bonds7

About 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine

1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine (PubChem CID 111797600) has the molecular formula C22H30FN5O2S and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
PubChem CID111797600
Molecular FormulaC22H30FN5O2S
Molecular Weight447.58 g/mol
Exact Mass447.21
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
SMILESC/N=C(\NCCc1cccc(F)c1)NCc1ccccc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C22H30FN5O2S/c1-24-22(25-11-10-18-6-5-8-20(23)16-18)26-17-19-7-3-4-9-21(19)31(29,30)28-14-12-27(2)13-15-28/h3-9,16H,10-15,17H2,1-2H3,(H2,24,25,26)
InChIKeyFJRBSECCXUKDOS-UHFFFAOYSA-N
XLogP1.67
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111792156
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111796760
2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111793196
1-[(2-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111174152
1-(3-butoxypropyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111794419
1-benzyl-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110952470
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111395901
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111394843
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111395602
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111396080
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine
CID 111395603

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine (CID 111797600) is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine is C/N=C(\NCCc1cccc(F)c1)NCc1ccccc1S(=O)(=O)N1CCN(C)CC1.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine?
The InChIKey is FJRBSECCXUKDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O2S/c1-24-22(25-11-10-18-6-5-8-20(23)16-18)26-17-19-7-3-4-9-21(19)31(29,30)28-14-12-27(2)13-15-28/h3-9,16H,10-15,17H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine?
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine has a molecular weight of 447.58 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine is sourced from PubChem (CID 111797600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).