2-[[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]methylamino]-2-oxoethanesulfonic acid

C27H26F2N2O6S — CID 21083138

IUPAC2-[[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]methylamino]-2-oxoethanesulfonic acid
SMILESO=C(CS(=O)(=O)O)NCc1ccc(C2C(CCC(O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1
InChIInChI=1S/C27H26F2N2O6S/c28-20-7-5-18(6-8-20)24(32)14-13-23-26(31(27(23)34)22-11-9-21(29)10-12-22)19-3-1-17(2-4-19)15-30-25(33)16-38(35,36)37/h1-12,23-24,26,32H,13-16H2,(H,30,33)(H,35,36,37)
InChIKeyBWZRBAKIQCNTGD-UHFFFAOYSA-N
MW544.58 g/mol
LogP3.69
Rot. Bonds10

About 2-[[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]methylamino]-2-oxoethanesulfonic acid

2-[[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]methylamino]-2-oxoethanesulfonic acid (PubChem CID 21083138) has the molecular formula C27H26F2N2O6S and a molecular weight of 544.58 g/mol. Its IUPAC name is 2-[[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]methylamino]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]methylamino]-2-oxoethanesulfonic acid
PubChem CID21083138
Molecular FormulaC27H26F2N2O6S
Molecular Weight544.58 g/mol
Exact Mass544.15
IUPAC Name2-[[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]methylamino]-2-oxoethanesulfonic acid
SMILESO=C(CS(=O)(=O)O)NCc1ccc(C2C(CCC(O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1
InChIInChI=1S/C27H26F2N2O6S/c28-20-7-5-18(6-8-20)24(32)14-13-23-26(31(27(23)34)22-11-9-21(29)10-12-22)19-3-1-17(2-4-19)15-30-25(33)16-38(35,36)37/h1-12,23-24,26,32H,13-16H2,(H,30,33)(H,35,36,37)
InChIKeyBWZRBAKIQCNTGD-UHFFFAOYSA-N
XLogP3.69
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.58
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]methylamino]-2-oxoethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]methylamino]-2-oxoethanesulfonic acid?
The IUPAC name of 2-[[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]methylamino]-2-oxoethanesulfonic acid (CID 21083138) is 2-[[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]methylamino]-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]methylamino]-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]methylamino]-2-oxoethanesulfonic acid is O=C(CS(=O)(=O)O)NCc1ccc(C2C(CCC(O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]methylamino]-2-oxoethanesulfonic acid?
The InChIKey is BWZRBAKIQCNTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N2O6S/c28-20-7-5-18(6-8-20)24(32)14-13-23-26(31(27(23)34)22-11-9-21(29)10-12-22)19-3-1-17(2-4-19)15-30-25(33)16-38(35,36)37/h1-12,23-24,26,32H,13-16H2,(H,30,33)(H,35,36,37).
What are the key properties of 2-[[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]methylamino]-2-oxoethanesulfonic acid?
2-[[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]methylamino]-2-oxoethanesulfonic acid has a molecular weight of 544.58 g/mol, XLogP of 3.69, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenyl]methylamino]-2-oxoethanesulfonic acid is sourced from PubChem (CID 21083138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).