3-(benzenesulfonyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one

C15H21NO4S — CID 80702618

IUPAC3-(benzenesulfonyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one
SMILESCC1(O)CCN(C(=O)CCS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C15H21NO4S/c1-15(18)8-10-16(11-9-15)14(17)7-12-21(19,20)13-5-3-2-4-6-13/h2-6,18H,7-12H2,1H3
InChIKeyLSOWMTJLMUZTOZ-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.22
Rot. Bonds4

About 3-(benzenesulfonyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one

3-(benzenesulfonyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one (PubChem CID 80702618) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one
PubChem CID80702618
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-(benzenesulfonyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one
SMILESCC1(O)CCN(C(=O)CCS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C15H21NO4S/c1-15(18)8-10-16(11-9-15)14(17)7-12-21(19,20)13-5-3-2-4-6-13/h2-6,18H,7-12H2,1H3
InChIKeyLSOWMTJLMUZTOZ-UHFFFAOYSA-N
XLogP1.22
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one (CID 80702618) is 3-(benzenesulfonyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one is CC1(O)CCN(C(=O)CCS(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 3-(benzenesulfonyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one?
The InChIKey is LSOWMTJLMUZTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-15(18)8-10-16(11-9-15)14(17)7-12-21(19,20)13-5-3-2-4-6-13/h2-6,18H,7-12H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one?
3-(benzenesulfonyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one has a molecular weight of 311.40 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 80702618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).