N-[4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(7-hydroxyheptyl)phenyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide

C36H47FN2O5S — CID 24999880

IUPACN-[4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(7-hydroxyheptyl)phenyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCCCCCCO)cc2)cc1
InChIInChI=1S/C36H47FN2O5S/c1-45(43,44)38-25-7-6-10-28-13-21-32(22-14-28)39-35(30-15-11-27(12-16-30)9-5-3-2-4-8-26-40)33(36(39)42)23-24-34(41)29-17-19-31(37)20-18-29/h11-22,33-35,38,40-41H,2-10,23-26H2,1H3/t33-,34+,35-/m1/s1
InChIKeyDAHMLRLWEIVYAN-GVBYMILNSA-N
MW638.85 g/mol
LogP6.40
Rot. Bonds19

About N-[4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(7-hydroxyheptyl)phenyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide

N-[4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(7-hydroxyheptyl)phenyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide (PubChem CID 24999880) has the molecular formula C36H47FN2O5S and a molecular weight of 638.85 g/mol. Its IUPAC name is N-[4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(7-hydroxyheptyl)phenyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(7-hydroxyheptyl)phenyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide
PubChem CID24999880
Molecular FormulaC36H47FN2O5S
Molecular Weight638.85 g/mol
Exact Mass638.32
IUPAC NameN-[4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(7-hydroxyheptyl)phenyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCCCCCCO)cc2)cc1
InChIInChI=1S/C36H47FN2O5S/c1-45(43,44)38-25-7-6-10-28-13-21-32(22-14-28)39-35(30-15-11-27(12-16-30)9-5-3-2-4-8-26-40)33(36(39)42)23-24-34(41)29-17-19-31(37)20-18-29/h11-22,33-35,38,40-41H,2-10,23-26H2,1H3/t33-,34+,35-/m1/s1
InChIKeyDAHMLRLWEIVYAN-GVBYMILNSA-N
XLogP6.40
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.85
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(7-hydroxyheptyl)phenyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide?
The IUPAC name of N-[4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(7-hydroxyheptyl)phenyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide (CID 24999880) is N-[4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(7-hydroxyheptyl)phenyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(7-hydroxyheptyl)phenyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(7-hydroxyheptyl)phenyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide is CS(=O)(=O)NCCCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCCCCCCO)cc2)cc1.
What is the InChIKey of N-[4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(7-hydroxyheptyl)phenyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide?
The InChIKey is DAHMLRLWEIVYAN-GVBYMILNSA-N. The full InChI is InChI=1S/C36H47FN2O5S/c1-45(43,44)38-25-7-6-10-28-13-21-32(22-14-28)39-35(30-15-11-27(12-16-30)9-5-3-2-4-8-26-40)33(36(39)42)23-24-34(41)29-17-19-31(37)20-18-29/h11-22,33-35,38,40-41H,2-10,23-26H2,1H3/t33-,34+,35-/m1/s1.
What are the key properties of N-[4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(7-hydroxyheptyl)phenyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide?
N-[4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(7-hydroxyheptyl)phenyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide has a molecular weight of 638.85 g/mol, XLogP of 6.40, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(7-hydroxyheptyl)phenyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide is sourced from PubChem (CID 24999880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).