1-[4-(benzenesulfonylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one

C17H25NO3S — CID 110661945

IUPAC1-[4-(benzenesulfonylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(CS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H25NO3S/c1-17(2,3)16(19)18-11-9-14(10-12-18)13-22(20,21)15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3
InChIKeyPRPYHGRNUVZZHP-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.74
Rot. Bonds3

About 1-[4-(benzenesulfonylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one

1-[4-(benzenesulfonylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 110661945) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is 1-[4-(benzenesulfonylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(benzenesulfonylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID110661945
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name1-[4-(benzenesulfonylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(CS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H25NO3S/c1-17(2,3)16(19)18-11-9-14(10-12-18)13-22(20,21)15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3
InChIKeyPRPYHGRNUVZZHP-UHFFFAOYSA-N
XLogP2.74
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(benzenesulfonylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one (CID 110661945) is 1-[4-(benzenesulfonylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(benzenesulfonylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(benzenesulfonylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCC(CS(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is PRPYHGRNUVZZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-17(2,3)16(19)18-11-9-14(10-12-18)13-22(20,21)15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3.
What are the key properties of 1-[4-(benzenesulfonylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-(benzenesulfonylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 323.46 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonylmethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 110661945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).