1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one

C15H21NO4S — CID 90593284

IUPAC1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc(S(=O)(=O)C2CN(C(=O)C(C)(C)C)C2)cc1
InChIInChI=1S/C15H21NO4S/c1-15(2,3)14(17)16-9-13(10-16)21(18,19)12-7-5-11(20-4)6-8-12/h5-8,13H,9-10H2,1-4H3
InChIKeyHXVBQDRCJYCUIM-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.73
Rot. Bonds3

About 1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one

1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 90593284) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID90593284
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc(S(=O)(=O)C2CN(C(=O)C(C)(C)C)C2)cc1
InChIInChI=1S/C15H21NO4S/c1-15(2,3)14(17)16-9-13(10-16)21(18,19)12-7-5-11(20-4)6-8-12/h5-8,13H,9-10H2,1-4H3
InChIKeyHXVBQDRCJYCUIM-UHFFFAOYSA-N
XLogP1.73
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 17191308
3-(4-methoxyphenyl)sulfonyl-1-methylsulfonylazetidine
CID 72718913
(2-bromo-5-methoxyphenyl)-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone
CID 90593364
acridin-9-yl-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone
CID 90593374
(E)-3-(4-chlorophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]prop-2-en-1-one
CID 90593471
3-(4-bromophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one
CID 90593413
N-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)sulfonylazetidine-1-carboxamide
CID 90593590
3-[3-(4-methoxyphenyl)sulfonylazetidine-1-carbonyl]benzonitrile
CID 90593298
[4-(3-methoxyphenyl)phenyl]-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone
CID 72718885
2,2,3,3,4,4,4-heptafluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one
CID 90591890
1-hydroxy-4-(4-methoxyphenyl)sulfonylpiperidine
CID 122445486
[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 90593367

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one (CID 90593284) is 1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one is COc1ccc(S(=O)(=O)C2CN(C(=O)C(C)(C)C)C2)cc1.
What is the InChIKey of 1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is HXVBQDRCJYCUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-15(2,3)14(17)16-9-13(10-16)21(18,19)12-7-5-11(20-4)6-8-12/h5-8,13H,9-10H2,1-4H3.
What are the key properties of 1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one?
1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 311.40 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 90593284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).