3-(benzenesulfonyl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one

C16H23NO3S — CID 17310076

IUPAC3-(benzenesulfonyl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
SMILESCC1CC(C)CN(C(=O)CCS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C16H23NO3S/c1-13-10-14(2)12-17(11-13)16(18)8-9-21(19,20)15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3
InChIKeySRQANXCIOGQLEK-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.35
Rot. Bonds4

About 3-(benzenesulfonyl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one

3-(benzenesulfonyl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one (PubChem CID 17310076) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
PubChem CID17310076
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name3-(benzenesulfonyl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
SMILESCC1CC(C)CN(C(=O)CCS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C16H23NO3S/c1-13-10-14(2)12-17(11-13)16(18)8-9-21(19,20)15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3
InChIKeySRQANXCIOGQLEK-UHFFFAOYSA-N
XLogP2.35
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(benzenesulfonyl)-1-(3,5-dimethyl-4-phenylpiperazin-1-yl)propan-1-one
CID 110616578
3-(benzenesulfonyl)-1-(9-methyl-1,4,7-triazecan-1-yl)propan-1-one
CID 138668425
1-(4-acetylpiperazin-1-yl)-3-(benzenesulfonyl)propan-1-one
CID 110294965
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione
CID 42910150
2-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]acetic acid
CID 64604611
1-[3-(benzenesulfonyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63005902
3-(benzenesulfonyl)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 17310128
3-(benzenesulfonyl)-1-(4-methyl-3-phenylpiperazin-1-yl)propan-1-one
CID 110416820
3-(benzenesulfonyl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]propan-1-one
CID 74234702
3-(benzenesulfonyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one
CID 80702618
3-(benzenesulfonyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 17449768
3-(benzenesulfonyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]propan-1-one
CID 121153383

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one (CID 17310076) is 3-(benzenesulfonyl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one is CC1CC(C)CN(C(=O)CCS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 3-(benzenesulfonyl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one?
The InChIKey is SRQANXCIOGQLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-13-10-14(2)12-17(11-13)16(18)8-9-21(19,20)15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one?
3-(benzenesulfonyl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one has a molecular weight of 309.43 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 17310076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).