3-(benzenesulfonyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one

C16H23NO5S2 — CID 72718985

IUPAC3-(benzenesulfonyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one
SMILESCC(C)CS(=O)(=O)C1CN(C(=O)CCS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C16H23NO5S2/c1-13(2)12-24(21,22)15-10-17(11-15)16(18)8-9-23(19,20)14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3
InChIKeyQHAHZQFIZRJSNF-UHFFFAOYSA-N
MW373.50 g/mol
LogP1.13
Rot. Bonds7

About 3-(benzenesulfonyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one

3-(benzenesulfonyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one (PubChem CID 72718985) has the molecular formula C16H23NO5S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one
PubChem CID72718985
Molecular FormulaC16H23NO5S2
Molecular Weight373.50 g/mol
Exact Mass373.10
IUPAC Name3-(benzenesulfonyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one
SMILESCC(C)CS(=O)(=O)C1CN(C(=O)CCS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C16H23NO5S2/c1-13(2)12-24(21,22)15-10-17(11-15)16(18)8-9-23(19,20)14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3
InChIKeyQHAHZQFIZRJSNF-UHFFFAOYSA-N
XLogP1.13
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(Benzenesulfonyl)-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 6459212
3-(benzenesulfonyl)-N-[2-(benzenesulfonyl)ethyl]propanamide
CID 2765506
3-(Benzenesulfonyl)-1-{4-[3-(benzenesulfonyl)propanoyl]piperazin-1-yl}propan-1-one
CID 16807501
1-[3-(4-Fluorophenyl)sulfonylpyrrolidin-1-yl]propan-1-one
CID 57396619
Cyclopropyl(3-((4-fluorophenyl)sulfonyl)azetidin-1-yl)methanone
CID 71809176
2-(Cyclopentylthio)-1-(3-((4-fluorophenyl)sulfonyl)azetidin-1-yl)ethanone
CID 71809246
2-((4-Fluorophenyl)thio)-1-(3-(isobutylsulfonyl)azetidin-1-yl)ethanone
CID 76148707
1-(3,5-Dimethylpiperidin-1-yl)-2-(phenylsulfonyl)ethanone
CID 4434364
1-(4-(Methylsulfonyl)piperidin-1-yl)-3-(phenylthio)propan-1-one
CID 71805677
Cyclopropyl(4-(phenylsulfonyl)piperidin-1-yl)methanone
CID 71808736
1-(3-(Cyclohexylsulfonyl)azetidin-1-yl)-3-(phenylthio)propan-1-one
CID 71809303
1-[(S)-3-(phenylsulfonyl)-1-pyrrolidinyl]-4-penten-1-one
CID 97414955

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one (CID 72718985) is 3-(benzenesulfonyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one is CC(C)CS(=O)(=O)C1CN(C(=O)CCS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 3-(benzenesulfonyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one?
The InChIKey is QHAHZQFIZRJSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S2/c1-13(2)12-24(21,22)15-10-17(11-15)16(18)8-9-23(19,20)14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one?
3-(benzenesulfonyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one has a molecular weight of 373.50 g/mol, XLogP of 1.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 72718985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).