N-[[3-[(2-fluorophenyl)methyl]-2-methylsulfonylimidazol-4-yl]methyl]-N-methyl-2-phenylethanamine

C21H24FN3O2S — CID 29150766

IUPACN-[[3-[(2-fluorophenyl)methyl]-2-methylsulfonylimidazol-4-yl]methyl]-N-methyl-2-phenylethanamine
SMILESCN(CCc1ccccc1)Cc1cnc(S(C)(=O)=O)n1Cc1ccccc1F
InChIInChI=1S/C21H24FN3O2S/c1-24(13-12-17-8-4-3-5-9-17)16-19-14-23-21(28(2,26)27)25(19)15-18-10-6-7-11-20(18)22/h3-11,14H,12-13,15-16H2,1-2H3
InChIKeySAGQTEWGJABDOG-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.15
Rot. Bonds8

About N-[[3-[(2-fluorophenyl)methyl]-2-methylsulfonylimidazol-4-yl]methyl]-N-methyl-2-phenylethanamine

N-[[3-[(2-fluorophenyl)methyl]-2-methylsulfonylimidazol-4-yl]methyl]-N-methyl-2-phenylethanamine (PubChem CID 29150766) has the molecular formula C21H24FN3O2S and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[[3-[(2-fluorophenyl)methyl]-2-methylsulfonylimidazol-4-yl]methyl]-N-methyl-2-phenylethanamine.

Molecular Properties

Compound NameN-[[3-[(2-fluorophenyl)methyl]-2-methylsulfonylimidazol-4-yl]methyl]-N-methyl-2-phenylethanamine
PubChem CID29150766
Molecular FormulaC21H24FN3O2S
Molecular Weight401.51 g/mol
Exact Mass401.16
IUPAC NameN-[[3-[(2-fluorophenyl)methyl]-2-methylsulfonylimidazol-4-yl]methyl]-N-methyl-2-phenylethanamine
SMILESCN(CCc1ccccc1)Cc1cnc(S(C)(=O)=O)n1Cc1ccccc1F
InChIInChI=1S/C21H24FN3O2S/c1-24(13-12-17-8-4-3-5-9-17)16-19-14-23-21(28(2,26)27)25(19)15-18-10-6-7-11-20(18)22/h3-11,14H,12-13,15-16H2,1-2H3
InChIKeySAGQTEWGJABDOG-UHFFFAOYSA-N
XLogP3.15
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-fluorophenyl)methyl]-2-methylsulfonylimidazol-4-yl]methyl]-N-methyl-2-phenylethanamine?
The IUPAC name of N-[[3-[(2-fluorophenyl)methyl]-2-methylsulfonylimidazol-4-yl]methyl]-N-methyl-2-phenylethanamine (CID 29150766) is N-[[3-[(2-fluorophenyl)methyl]-2-methylsulfonylimidazol-4-yl]methyl]-N-methyl-2-phenylethanamine.
What is the SMILES notation for N-[[3-[(2-fluorophenyl)methyl]-2-methylsulfonylimidazol-4-yl]methyl]-N-methyl-2-phenylethanamine?
The canonical SMILES for N-[[3-[(2-fluorophenyl)methyl]-2-methylsulfonylimidazol-4-yl]methyl]-N-methyl-2-phenylethanamine is CN(CCc1ccccc1)Cc1cnc(S(C)(=O)=O)n1Cc1ccccc1F.
What is the InChIKey of N-[[3-[(2-fluorophenyl)methyl]-2-methylsulfonylimidazol-4-yl]methyl]-N-methyl-2-phenylethanamine?
The InChIKey is SAGQTEWGJABDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2S/c1-24(13-12-17-8-4-3-5-9-17)16-19-14-23-21(28(2,26)27)25(19)15-18-10-6-7-11-20(18)22/h3-11,14H,12-13,15-16H2,1-2H3.
What are the key properties of N-[[3-[(2-fluorophenyl)methyl]-2-methylsulfonylimidazol-4-yl]methyl]-N-methyl-2-phenylethanamine?
N-[[3-[(2-fluorophenyl)methyl]-2-methylsulfonylimidazol-4-yl]methyl]-N-methyl-2-phenylethanamine has a molecular weight of 401.51 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-fluorophenyl)methyl]-2-methylsulfonylimidazol-4-yl]methyl]-N-methyl-2-phenylethanamine is sourced from PubChem (CID 29150766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).