4-[[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl]piperazine-1-sulfonic acid

C29H31F2N3O6S — CID 16736911

IUPAC4-[[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl]piperazine-1-sulfonic acid
SMILESO=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(CN3CCN(S(=O)(=O)O)CC3)cc2O)N1c1ccc(F)cc1
InChIInChI=1S/C29H31F2N3O6S/c30-21-4-2-20(3-5-21)26(35)12-11-25-28(34(29(25)37)23-8-6-22(31)7-9-23)24-10-1-19(17-27(24)36)18-32-13-15-33(16-14-32)41(38,39)40/h1-10,17,25-26,28,35-36H,11-16,18H2,(H,38,39,40)/t25-,26+,28-/m1/s1
InChIKeyNXLFPXQQINKAKD-FULLSBAXSA-N
MW587.65 g/mol
LogP3.81
Rot. Bonds9

About 4-[[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl]piperazine-1-sulfonic acid

4-[[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl]piperazine-1-sulfonic acid (PubChem CID 16736911) has the molecular formula C29H31F2N3O6S and a molecular weight of 587.65 g/mol. Its IUPAC name is 4-[[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl]piperazine-1-sulfonic acid.

Molecular Properties

Compound Name4-[[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl]piperazine-1-sulfonic acid
PubChem CID16736911
Molecular FormulaC29H31F2N3O6S
Molecular Weight587.65 g/mol
Exact Mass587.19
IUPAC Name4-[[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl]piperazine-1-sulfonic acid
SMILESO=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(CN3CCN(S(=O)(=O)O)CC3)cc2O)N1c1ccc(F)cc1
InChIInChI=1S/C29H31F2N3O6S/c30-21-4-2-20(3-5-21)26(35)12-11-25-28(34(29(25)37)23-8-6-22(31)7-9-23)24-10-1-19(17-27(24)36)18-32-13-15-33(16-14-32)41(38,39)40/h1-10,17,25-26,28,35-36H,11-16,18H2,(H,38,39,40)/t25-,26+,28-/m1/s1
InChIKeyNXLFPXQQINKAKD-FULLSBAXSA-N
XLogP3.81
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.65
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl]piperazine-1-sulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

N-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]sulfamate
CID 59839642
4-[4-[1-(4-fluorophenyl)-3-(3-hydroxy-3-phenylpropyl)-4-oxoazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonic acid
CID 91236503
4-[1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxybenzamide
CID 69255862
[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl 4,4-dimethylpiperazin-4-ium-1-carboxylate
CID 16736913
(4S)-4-[4-[[4-(bromomethyl)phenyl]methoxy]-2-hydroxyphenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one
CID 143466365
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(2-hydroxy-4-phenylphenyl)-1-phenylazetidin-2-one
CID 141160315
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-hydroxy-4-(2-hydroxyphenyl)phenyl]-1-phenylazetidin-2-one
CID 69257560
[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl 2-(1-methylpyridin-1-ium-4-yl)acetate
CID 16736917
N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide
CID 16667063
3-[4-[(2S,3R)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]benzenesulfonate
CID 59643948
[4-[(3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl] 4,4-dimethylpiperazin-4-ium-1-carboxylate
CID 143466369
[3-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid
CID 72783345

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl]piperazine-1-sulfonic acid?
The IUPAC name of 4-[[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl]piperazine-1-sulfonic acid (CID 16736911) is 4-[[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl]piperazine-1-sulfonic acid.
What is the SMILES notation for 4-[[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl]piperazine-1-sulfonic acid?
The canonical SMILES for 4-[[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl]piperazine-1-sulfonic acid is O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(CN3CCN(S(=O)(=O)O)CC3)cc2O)N1c1ccc(F)cc1.
What is the InChIKey of 4-[[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl]piperazine-1-sulfonic acid?
The InChIKey is NXLFPXQQINKAKD-FULLSBAXSA-N. The full InChI is InChI=1S/C29H31F2N3O6S/c30-21-4-2-20(3-5-21)26(35)12-11-25-28(34(29(25)37)23-8-6-22(31)7-9-23)24-10-1-19(17-27(24)36)18-32-13-15-33(16-14-32)41(38,39)40/h1-10,17,25-26,28,35-36H,11-16,18H2,(H,38,39,40)/t25-,26+,28-/m1/s1.
What are the key properties of 4-[[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl]piperazine-1-sulfonic acid?
4-[[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl]piperazine-1-sulfonic acid has a molecular weight of 587.65 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]methyl]piperazine-1-sulfonic acid is sourced from PubChem (CID 16736911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).