1-[(2-fluorophenyl)methoxy]-3-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]propan-2-ol

C20H26FNO4S — CID 46558538

IUPAC1-[(2-fluorophenyl)methoxy]-3-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]propan-2-ol
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N(C)CC(O)COCc1ccccc1F
InChIInChI=1S/C20H26FNO4S/c1-15(16-8-10-19(11-9-16)27(3,24)25)22(2)12-18(23)14-26-13-17-6-4-5-7-20(17)21/h4-11,15,18,23H,12-14H2,1-3H3
InChIKeyUDEUPMYBVHHGRJ-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.80
Rot. Bonds9

About 1-[(2-fluorophenyl)methoxy]-3-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]propan-2-ol

1-[(2-fluorophenyl)methoxy]-3-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]propan-2-ol (PubChem CID 46558538) has the molecular formula C20H26FNO4S and a molecular weight of 395.50 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methoxy]-3-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methoxy]-3-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]propan-2-ol
PubChem CID46558538
Molecular FormulaC20H26FNO4S
Molecular Weight395.50 g/mol
Exact Mass395.16
IUPAC Name1-[(2-fluorophenyl)methoxy]-3-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]propan-2-ol
SMILESCC(c1ccc(S(C)(=O)=O)cc1)N(C)CC(O)COCc1ccccc1F
InChIInChI=1S/C20H26FNO4S/c1-15(16-8-10-19(11-9-16)27(3,24)25)22(2)12-18(23)14-26-13-17-6-4-5-7-20(17)21/h4-11,15,18,23H,12-14H2,1-3H3
InChIKeyUDEUPMYBVHHGRJ-UHFFFAOYSA-N
XLogP2.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methoxy]-3-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]propan-2-ol?
The IUPAC name of 1-[(2-fluorophenyl)methoxy]-3-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]propan-2-ol (CID 46558538) is 1-[(2-fluorophenyl)methoxy]-3-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]propan-2-ol.
What is the SMILES notation for 1-[(2-fluorophenyl)methoxy]-3-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]propan-2-ol?
The canonical SMILES for 1-[(2-fluorophenyl)methoxy]-3-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]propan-2-ol is CC(c1ccc(S(C)(=O)=O)cc1)N(C)CC(O)COCc1ccccc1F.
What is the InChIKey of 1-[(2-fluorophenyl)methoxy]-3-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]propan-2-ol?
The InChIKey is UDEUPMYBVHHGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO4S/c1-15(16-8-10-19(11-9-16)27(3,24)25)22(2)12-18(23)14-26-13-17-6-4-5-7-20(17)21/h4-11,15,18,23H,12-14H2,1-3H3.
What are the key properties of 1-[(2-fluorophenyl)methoxy]-3-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]propan-2-ol?
1-[(2-fluorophenyl)methoxy]-3-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]propan-2-ol has a molecular weight of 395.50 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methoxy]-3-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]propan-2-ol is sourced from PubChem (CID 46558538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).