(1-acetylpiperidin-4-yl)methyl 4-methylbenzenesulfonate

C15H21NO4S — CID 66569167

IUPAC(1-acetylpiperidin-4-yl)methyl 4-methylbenzenesulfonate
SMILESCC(=O)N1CCC(COS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C15H21NO4S/c1-12-3-5-15(6-4-12)21(18,19)20-11-14-7-9-16(10-8-14)13(2)17/h3-6,14H,7-11H2,1-2H3
InChIKeyKQTRSJGIZXLUJW-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.96
Rot. Bonds4

About (1-acetylpiperidin-4-yl)methyl 4-methylbenzenesulfonate

(1-acetylpiperidin-4-yl)methyl 4-methylbenzenesulfonate (PubChem CID 66569167) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is (1-acetylpiperidin-4-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1-acetylpiperidin-4-yl)methyl 4-methylbenzenesulfonate
PubChem CID66569167
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name(1-acetylpiperidin-4-yl)methyl 4-methylbenzenesulfonate
SMILESCC(=O)N1CCC(COS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C15H21NO4S/c1-12-3-5-15(6-4-12)21(18,19)20-11-14-7-9-16(10-8-14)13(2)17/h3-6,14H,7-11H2,1-2H3
InChIKeyKQTRSJGIZXLUJW-UHFFFAOYSA-N
XLogP1.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-acetylpiperidin-4-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (1-acetylpiperidin-4-yl)methyl 4-methylbenzenesulfonate (CID 66569167) is (1-acetylpiperidin-4-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (1-acetylpiperidin-4-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (1-acetylpiperidin-4-yl)methyl 4-methylbenzenesulfonate is CC(=O)N1CCC(COS(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of (1-acetylpiperidin-4-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is KQTRSJGIZXLUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-12-3-5-15(6-4-12)21(18,19)20-11-14-7-9-16(10-8-14)13(2)17/h3-6,14H,7-11H2,1-2H3.
What are the key properties of (1-acetylpiperidin-4-yl)methyl 4-methylbenzenesulfonate?
(1-acetylpiperidin-4-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 311.40 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetylpiperidin-4-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 66569167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).