1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone

C21H22ClNO5S — CID 90594891

IUPAC1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone
SMILESCC1(C)Cc2cccc(OCC(=O)N3CC(S(=O)(=O)c4ccc(Cl)cc4)C3)c2O1
InChIInChI=1S/C21H22ClNO5S/c1-21(2)10-14-4-3-5-18(20(14)28-21)27-13-19(24)23-11-17(12-23)29(25,26)16-8-6-15(22)7-9-16/h3-9,17H,10-13H2,1-2H3
InChIKeyPYBIVXVYCSMHHM-UHFFFAOYSA-N
MW435.93 g/mol
LogP3.12
Rot. Bonds5

About 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone

1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone (PubChem CID 90594891) has the molecular formula C21H22ClNO5S and a molecular weight of 435.93 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone
PubChem CID90594891
Molecular FormulaC21H22ClNO5S
Molecular Weight435.93 g/mol
Exact Mass435.09
IUPAC Name1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone
SMILESCC1(C)Cc2cccc(OCC(=O)N3CC(S(=O)(=O)c4ccc(Cl)cc4)C3)c2O1
InChIInChI=1S/C21H22ClNO5S/c1-21(2)10-14-4-3-5-18(20(14)28-21)27-13-19(24)23-11-17(12-23)29(25,26)16-8-6-15(22)7-9-16/h3-9,17H,10-13H2,1-2H3
InChIKeyPYBIVXVYCSMHHM-UHFFFAOYSA-N
XLogP3.12
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone with MolForge

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Related Compounds

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 8551244
1-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone
CID 122247810
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(3-pyridin-2-yloxyazetidin-1-yl)ethanone
CID 122247016
(3S)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidine-3-carboxylic acid
CID 119174278
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethanone
CID 4779705
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-[(6-methyl-2-pyridinyl)oxy]azetidin-1-yl]ethanone
CID 122249402
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[3-(pyridazin-3-ylamino)azetidin-1-yl]ethanone
CID 126855190
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 8551121
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(triazol-2-yl)piperidin-1-yl]ethanone
CID 121164847
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N,N-di(propan-2-yl)acetamide
CID 8551057
1-[2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55833891
1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]-6-methylpiperidine-3-carboxylic acid
CID 122113051

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone (CID 90594891) is 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone is CC1(C)Cc2cccc(OCC(=O)N3CC(S(=O)(=O)c4ccc(Cl)cc4)C3)c2O1.
What is the InChIKey of 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone?
The InChIKey is PYBIVXVYCSMHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO5S/c1-21(2)10-14-4-3-5-18(20(14)28-21)27-13-19(24)23-11-17(12-23)29(25,26)16-8-6-15(22)7-9-16/h3-9,17H,10-13H2,1-2H3.
What are the key properties of 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone?
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone has a molecular weight of 435.93 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone is sourced from PubChem (CID 90594891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).