N-[6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(3-hydroxypropyl)phenyl]-4-oxoazetidin-1-yl]phenyl]hexyl]methanesulfonamide

About N-[6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(3-hydroxypropyl)phenyl]-4-oxoazetidin-1-yl]phenyl]hexyl]methanesulfonamide

N-[6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(3-hydroxypropyl)phenyl]-4-oxoazetidin-1-yl]phenyl]hexyl]methanesulfonamide (PubChem CID 16666906) has the molecular formula C34H43FN2O5S and a molecular weight of 610.79 g/mol. Its IUPAC name is N-[6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(3-hydroxypropyl)phenyl]-4-oxoazetidin-1-yl]phenyl]hexyl]methanesulfonamide.

Molecular Properties

Compound Name	N-[6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(3-hydroxypropyl)phenyl]-4-oxoazetidin-1-yl]phenyl]hexyl]methanesulfonamide
PubChem CID	16666906
Molecular Formula	C34H43FN2O5S
Molecular Weight	610.79 g/mol
Exact Mass	610.29
IUPAC Name	N-[6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(3-hydroxypropyl)phenyl]-4-oxoazetidin-1-yl]phenyl]hexyl]methanesulfonamide
SMILES	CS(=O)(=O)NCCCCCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCCO)cc2)cc1
InChI	InChI=1S/C34H43FN2O5S/c1-43(41,42)36-23-5-3-2-4-7-25-11-19-30(20-12-25)37-33(28-13-9-26(10-14-28)8-6-24-38)31(34(37)40)21-22-32(39)27-15-17-29(35)18-16-27/h9-20,31-33,36,38-39H,2-8,21-24H2,1H3/t31-,32+,33-/m1/s1
InChIKey	WIIKEVTWBYTONI-XKKJXBDVSA-N
XLogP	5.62
TPSA	106.94 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	17
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.79
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(3-hydroxypropyl)phenyl]-4-oxoazetidin-1-yl]phenyl]hexyl]methanesulfonamide?

The IUPAC name of N-[6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(3-hydroxypropyl)phenyl]-4-oxoazetidin-1-yl]phenyl]hexyl]methanesulfonamide (CID 16666906) is N-[6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(3-hydroxypropyl)phenyl]-4-oxoazetidin-1-yl]phenyl]hexyl]methanesulfonamide.

What is the SMILES notation for N-[6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(3-hydroxypropyl)phenyl]-4-oxoazetidin-1-yl]phenyl]hexyl]methanesulfonamide?

The canonical SMILES for N-[6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(3-hydroxypropyl)phenyl]-4-oxoazetidin-1-yl]phenyl]hexyl]methanesulfonamide is CS(=O)(=O)NCCCCCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCCO)cc2)cc1.

What is the InChIKey of N-[6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(3-hydroxypropyl)phenyl]-4-oxoazetidin-1-yl]phenyl]hexyl]methanesulfonamide?

The InChIKey is WIIKEVTWBYTONI-XKKJXBDVSA-N. The full InChI is InChI=1S/C34H43FN2O5S/c1-43(41,42)36-23-5-3-2-4-7-25-11-19-30(20-12-25)37-33(28-13-9-26(10-14-28)8-6-24-38)31(34(37)40)21-22-32(39)27-15-17-29(35)18-16-27/h9-20,31-33,36,38-39H,2-8,21-24H2,1H3/t31-,32+,33-/m1/s1.

What are the key properties of N-[6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(3-hydroxypropyl)phenyl]-4-oxoazetidin-1-yl]phenyl]hexyl]methanesulfonamide?

N-[6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(3-hydroxypropyl)phenyl]-4-oxoazetidin-1-yl]phenyl]hexyl]methanesulfonamide has a molecular weight of 610.79 g/mol, XLogP of 5.62, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(3-hydroxypropyl)phenyl]-4-oxoazetidin-1-yl]phenyl]hexyl]methanesulfonamide is sourced from PubChem (CID 16666906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).