3-benzylsulfonyl-1-(3-methylpiperidin-1-yl)propan-1-one

C16H23NO3S — CID 2975730

IUPAC3-benzylsulfonyl-1-(3-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCCN(C(=O)CCS(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C16H23NO3S/c1-14-6-5-10-17(12-14)16(18)9-11-21(19,20)13-15-7-3-2-4-8-15/h2-4,7-8,14H,5-6,9-13H2,1H3
InChIKeyNDMBVDABJIJNFM-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.25
Rot. Bonds5

About 3-benzylsulfonyl-1-(3-methylpiperidin-1-yl)propan-1-one

3-benzylsulfonyl-1-(3-methylpiperidin-1-yl)propan-1-one (PubChem CID 2975730) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 3-benzylsulfonyl-1-(3-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-benzylsulfonyl-1-(3-methylpiperidin-1-yl)propan-1-one
PubChem CID2975730
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name3-benzylsulfonyl-1-(3-methylpiperidin-1-yl)propan-1-one
SMILESCC1CCCN(C(=O)CCS(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C16H23NO3S/c1-14-6-5-10-17(12-14)16(18)9-11-21(19,20)13-15-7-3-2-4-8-15/h2-4,7-8,14H,5-6,9-13H2,1H3
InChIKeyNDMBVDABJIJNFM-UHFFFAOYSA-N
XLogP2.25
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfonyl-1-(3-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-benzylsulfonyl-1-(3-methylpiperidin-1-yl)propan-1-one (CID 2975730) is 3-benzylsulfonyl-1-(3-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-benzylsulfonyl-1-(3-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-benzylsulfonyl-1-(3-methylpiperidin-1-yl)propan-1-one is CC1CCCN(C(=O)CCS(=O)(=O)Cc2ccccc2)C1.
What is the InChIKey of 3-benzylsulfonyl-1-(3-methylpiperidin-1-yl)propan-1-one?
The InChIKey is NDMBVDABJIJNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-14-6-5-10-17(12-14)16(18)9-11-21(19,20)13-15-7-3-2-4-8-15/h2-4,7-8,14H,5-6,9-13H2,1H3.
What are the key properties of 3-benzylsulfonyl-1-(3-methylpiperidin-1-yl)propan-1-one?
3-benzylsulfonyl-1-(3-methylpiperidin-1-yl)propan-1-one has a molecular weight of 309.43 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfonyl-1-(3-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 2975730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).