1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine

C23H30FN3O2S — CID 109444413

IUPAC1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine
SMILESC/N=C(\NCc1cc(F)ccc1CS(C)(=O)=O)NC1CC1c1ccc(C(C)C)cc1
InChIInChI=1S/C23H30FN3O2S/c1-15(2)16-5-7-17(8-6-16)21-12-22(21)27-23(25-3)26-13-19-11-20(24)10-9-18(19)14-30(4,28)29/h5-11,15,21-22H,12-14H2,1-4H3,(H2,25,26,27)
InChIKeyUWROZNUGNFKUJH-UHFFFAOYSA-N
MW431.58 g/mol
LogP3.71
Rot. Bonds7

About 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine

1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine (PubChem CID 109444413) has the molecular formula C23H30FN3O2S and a molecular weight of 431.58 g/mol. Its IUPAC name is 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine.

Molecular Properties

Compound Name1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine
PubChem CID109444413
Molecular FormulaC23H30FN3O2S
Molecular Weight431.58 g/mol
Exact Mass431.20
IUPAC Name1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine
SMILESC/N=C(\NCc1cc(F)ccc1CS(C)(=O)=O)NC1CC1c1ccc(C(C)C)cc1
InChIInChI=1S/C23H30FN3O2S/c1-15(2)16-5-7-17(8-6-16)21-12-22(21)27-23(25-3)26-13-19-11-20(24)10-9-18(19)14-30(4,28)29/h5-11,15,21-22H,12-14H2,1-4H3,(H2,25,26,27)
InChIKeyUWROZNUGNFKUJH-UHFFFAOYSA-N
XLogP3.71
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.71
H-Bond Donors ≤ 52
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-(2,6-difluorophenyl)cyclopropyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445048
1-cyclopropyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
CID 111824714
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(2-propylcyclopropyl)guanidine;hydroiodide
CID 109444718
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2,3-dimethylguanidine
CID 111824654
1-(2,2-difluoroethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445366
1-(2,2-dicyclopropylethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445672
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(2-methylsulfanylpropyl)guanidine
CID 109445633
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 109445937
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
CID 109445081
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methylguanidine;hydroiodide
CID 109445916
1,2-dimethyl-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine
CID 111456401
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine
CID 109444567

Frequently Asked Questions

What is the IUPAC name of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine?
The IUPAC name of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine (CID 109444413) is 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine.
What is the SMILES notation for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine?
The canonical SMILES for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine is C/N=C(\NCc1cc(F)ccc1CS(C)(=O)=O)NC1CC1c1ccc(C(C)C)cc1.
What is the InChIKey of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine?
The InChIKey is UWROZNUGNFKUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O2S/c1-15(2)16-5-7-17(8-6-16)21-12-22(21)27-23(25-3)26-13-19-11-20(24)10-9-18(19)14-30(4,28)29/h5-11,15,21-22H,12-14H2,1-4H3,(H2,25,26,27).
What are the key properties of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine?
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine has a molecular weight of 431.58 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine is sourced from PubChem (CID 109444413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).