1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine

C22H26FN3O2S — CID 109445639

IUPAC1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cc(F)ccc1CS(C)(=O)=O)NCC1C2Cc3ccccc3C12
InChIInChI=1S/C22H26FN3O2S/c1-24-22(25-11-16-9-17(23)8-7-15(16)13-29(2,27)28)26-12-20-19-10-14-5-3-4-6-18(14)21(19)20/h3-9,19-21H,10-13H2,1-2H3,(H2,24,25,26)
InChIKeyDGGKFNPWVTWMGA-UHFFFAOYSA-N
MW415.53 g/mol
LogP2.62
Rot. Bonds6

About 1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine

1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine (PubChem CID 109445639) has the molecular formula C22H26FN3O2S and a molecular weight of 415.53 g/mol. Its IUPAC name is 1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
PubChem CID109445639
Molecular FormulaC22H26FN3O2S
Molecular Weight415.53 g/mol
Exact Mass415.17
IUPAC Name1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cc(F)ccc1CS(C)(=O)=O)NCC1C2Cc3ccccc3C12
InChIInChI=1S/C22H26FN3O2S/c1-24-22(25-11-16-9-17(23)8-7-15(16)13-29(2,27)28)26-12-20-19-10-14-5-3-4-6-18(14)21(19)20/h3-9,19-21H,10-13H2,1-2H3,(H2,24,25,26)
InChIKeyDGGKFNPWVTWMGA-UHFFFAOYSA-N
XLogP2.62
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 52.62
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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Frequently Asked Questions

What is the IUPAC name of 1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine (CID 109445639) is 1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine is C/N=C(\NCc1cc(F)ccc1CS(C)(=O)=O)NCC1C2Cc3ccccc3C12.
What is the InChIKey of 1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine?
The InChIKey is DGGKFNPWVTWMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2S/c1-24-22(25-11-16-9-17(23)8-7-15(16)13-29(2,27)28)26-12-20-19-10-14-5-3-4-6-18(14)21(19)20/h3-9,19-21H,10-13H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine?
1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine has a molecular weight of 415.53 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylmethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 109445639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).