[4-[(2S)-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate

C21H20N2O5S — CID 143377501

IUPAC[4-[(2S)-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H]2CC(=O)N2c2ccc(C#CCNS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H20N2O5S/c1-15(24)28-19-11-7-17(8-12-19)20-14-21(25)23(20)18-9-5-16(6-10-18)4-3-13-22-29(2,26)27/h5-12,20,22H,13-14H2,1-2H3/t20-/m0/s1
InChIKeyILPFKACHIAQGBX-FQEVSTJZSA-N
MW412.47 g/mol
LogP1.99
Rot. Bonds5

About [4-[(2S)-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate

[4-[(2S)-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate (PubChem CID 143377501) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is [4-[(2S)-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(2S)-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate
PubChem CID143377501
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name[4-[(2S)-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H]2CC(=O)N2c2ccc(C#CCNS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H20N2O5S/c1-15(24)28-19-11-7-17(8-12-19)20-14-21(25)23(20)18-9-5-16(6-10-18)4-3-13-22-29(2,26)27/h5-12,20,22H,13-14H2,1-2H3/t20-/m0/s1
InChIKeyILPFKACHIAQGBX-FQEVSTJZSA-N
XLogP1.99
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(3R)-3-[3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate
CID 145489902
[5-[2-[4-[1-[4-[5-hydroxy-4-(hydroxymethyl)pent-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl]ethynyl]-2,2-dimethyl-1,3-dioxan-5-yl] acetate
CID 143721621
N-[3-(4-acetylphenyl)prop-2-ynyl]methanesulfonamide
CID 90553313
(4S)-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 10354907
[4-[(2S)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-[3-[methyl(methylsulfonyl)amino]prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate
CID 89075969
1-(4-hydroxyphenyl)-4-(4-methylphenyl)azetidin-2-one
CID 143669012
[4-[2-(fluoromethyl)-5-oxopyrrolidin-1-yl]phenyl] acetate
CID 71623105
(2S,3S,4S,5R)-6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
CID 91128785
[(1S)-3-[(2S)-2-[2,4-bis(phenylmethoxy)phenyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate
CID 70898449
N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]methanesulfonamide
CID 16919630
1,4-bis[4-(4-hydroxybutyl)phenyl]azetidin-2-one
CID 143721519
[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate
CID 68657061

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate?
The IUPAC name of [4-[(2S)-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate (CID 143377501) is [4-[(2S)-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[(2S)-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[(2S)-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate is CC(=O)Oc1ccc([C@@H]2CC(=O)N2c2ccc(C#CCNS(C)(=O)=O)cc2)cc1.
What is the InChIKey of [4-[(2S)-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate?
The InChIKey is ILPFKACHIAQGBX-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-15(24)28-19-11-7-17(8-12-19)20-14-21(25)23(20)18-9-5-16(6-10-18)4-3-13-22-29(2,26)27/h5-12,20,22H,13-14H2,1-2H3/t20-/m0/s1.
What are the key properties of [4-[(2S)-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate?
[4-[(2S)-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate has a molecular weight of 412.47 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate is sourced from PubChem (CID 143377501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).