2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-methylsulfonylphenyl]methoxy]phenyl]acetic acid

C24H24FNO5S — CID 121347490

IUPAC2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-methylsulfonylphenyl]methoxy]phenyl]acetic acid
SMILESCC(N)c1cccc(-c2cc(COc3ccccc3CC(=O)O)cc(S(C)(=O)=O)c2)c1F
InChIInChI=1S/C24H24FNO5S/c1-15(26)20-7-5-8-21(24(20)25)18-10-16(11-19(12-18)32(2,29)30)14-31-22-9-4-3-6-17(22)13-23(27)28/h3-12,15H,13-14,26H2,1-2H3,(H,27,28)
InChIKeyGCJYLEHDMKAFDN-UHFFFAOYSA-N
MW457.52 g/mol
LogP4.12
Rot. Bonds8

About 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-methylsulfonylphenyl]methoxy]phenyl]acetic acid

2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-methylsulfonylphenyl]methoxy]phenyl]acetic acid (PubChem CID 121347490) has the molecular formula C24H24FNO5S and a molecular weight of 457.52 g/mol. Its IUPAC name is 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-methylsulfonylphenyl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-methylsulfonylphenyl]methoxy]phenyl]acetic acid
PubChem CID121347490
Molecular FormulaC24H24FNO5S
Molecular Weight457.52 g/mol
Exact Mass457.14
IUPAC Name2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-methylsulfonylphenyl]methoxy]phenyl]acetic acid
SMILESCC(N)c1cccc(-c2cc(COc3ccccc3CC(=O)O)cc(S(C)(=O)=O)c2)c1F
InChIInChI=1S/C24H24FNO5S/c1-15(26)20-7-5-8-21(24(20)25)18-10-16(11-19(12-18)32(2,29)30)14-31-22-9-4-3-6-17(22)13-23(27)28/h3-12,15H,13-14,26H2,1-2H3,(H,27,28)
InChIKeyGCJYLEHDMKAFDN-UHFFFAOYSA-N
XLogP4.12
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid
CID 121347699
2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[2-(1-methylpyrazol-3-yl)ethyl]phenyl]methoxy]phenyl]acetic acid
CID 121347488
2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[(2,2-difluorocyclopropyl)methylamino]phenyl]methoxy]phenyl]acetic acid
CID 123891587
2-[2-[[3-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-5-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid
CID 121347404
2-[2-[[3-[3-(1-aminoethyl)-2-chlorophenyl]phenyl]methoxy]phenyl]acetic acid
CID 121347503
1-[2-fluoro-3-[3-methoxy-5-(phenoxymethyl)phenyl]phenyl]ethanamine
CID 141438069
2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(methoxymethyl)phenyl]methoxy]phenyl]acetaldehyde;methanol
CID 144778141
2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-cyclopentylphenyl]methoxy]phenyl]acetic acid
CID 144778130
2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-[(cyclopropylamino)methyl]phenyl]methoxy]phenyl]acetic acid
CID 144778292
2-[2-[[7-[3-(1-amino-2-hydroxyethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]phenyl]acetic acid
CID 139560250
tert-butyl 2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(5-hydroxypentylamino)phenyl]methoxy]phenyl]acetate
CID 144778107
2-[2-[[3-[3-(2-amino-2-oxoethyl)-2-fluorophenyl]-5-(cyclopropylmethoxy)phenyl]methoxy]phenyl]acetic acid
CID 121379553

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-methylsulfonylphenyl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-methylsulfonylphenyl]methoxy]phenyl]acetic acid (CID 121347490) is 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-methylsulfonylphenyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-methylsulfonylphenyl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-methylsulfonylphenyl]methoxy]phenyl]acetic acid is CC(N)c1cccc(-c2cc(COc3ccccc3CC(=O)O)cc(S(C)(=O)=O)c2)c1F.
What is the InChIKey of 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-methylsulfonylphenyl]methoxy]phenyl]acetic acid?
The InChIKey is GCJYLEHDMKAFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO5S/c1-15(26)20-7-5-8-21(24(20)25)18-10-16(11-19(12-18)32(2,29)30)14-31-22-9-4-3-6-17(22)13-23(27)28/h3-12,15H,13-14,26H2,1-2H3,(H,27,28).
What are the key properties of 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-methylsulfonylphenyl]methoxy]phenyl]acetic acid?
2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-methylsulfonylphenyl]methoxy]phenyl]acetic acid has a molecular weight of 457.52 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-methylsulfonylphenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 121347490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).