(4-acetamido-4-benzylpiperidin-1-yl) 4-methylbenzenesulfonate

C21H26N2O4S — CID 57108329

IUPAC(4-acetamido-4-benzylpiperidin-1-yl) 4-methylbenzenesulfonate
SMILESCC(=O)NC1(Cc2ccccc2)CCN(OS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C21H26N2O4S/c1-17-8-10-20(11-9-17)28(25,26)27-23-14-12-21(13-15-23,22-18(2)24)16-19-6-4-3-5-7-19/h3-11H,12-16H2,1-2H3,(H,22,24)
InChIKeyMCAXZPNTYXIZFW-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.83
Rot. Bonds6

About (4-acetamido-4-benzylpiperidin-1-yl) 4-methylbenzenesulfonate

(4-acetamido-4-benzylpiperidin-1-yl) 4-methylbenzenesulfonate (PubChem CID 57108329) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is (4-acetamido-4-benzylpiperidin-1-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-acetamido-4-benzylpiperidin-1-yl) 4-methylbenzenesulfonate
PubChem CID57108329
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name(4-acetamido-4-benzylpiperidin-1-yl) 4-methylbenzenesulfonate
SMILESCC(=O)NC1(Cc2ccccc2)CCN(OS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C21H26N2O4S/c1-17-8-10-20(11-9-17)28(25,26)27-23-14-12-21(13-15-23,22-18(2)24)16-19-6-4-3-5-7-19/h3-11H,12-16H2,1-2H3,(H,22,24)
InChIKeyMCAXZPNTYXIZFW-UHFFFAOYSA-N
XLogP2.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-benzyl-1-propan-2-ylpiperidin-4-yl)acetamide
CID 134505417
[3-benzyl-3-(difluoromethyl)-2-oxopyrrolidin-1-yl] 4-methylbenzenesulfonate
CID 56942330
(2R)-2-benzyl-2-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylic acid
CID 87064750
(4-methylphenyl)sulfonylmethyl benzenesulfonate
CID 588187
acetamidomethyl 4-methylbenzenesulfonate
CID 142756617
N-(1-benzylcyclopropyl)prop-2-enamide
CID 146108145
chloromethylbenzene;methyl 4-methylbenzenesulfonate
CID 174804366
[2-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6513197
3-acetamidopropyl 4-methylbenzenesulfonate
CID 134304469
3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate
CID 162108927
[(2S)-2-(methylamino)-3-phenylpropyl] 4-methylbenzenesulfonate
CID 129254230
ethyl 1-(4-acetamidophenyl)sulfonyl-4-benzylpiperidine-4-carboxylate
CID 26401018

Frequently Asked Questions

What is the IUPAC name of (4-acetamido-4-benzylpiperidin-1-yl) 4-methylbenzenesulfonate?
The IUPAC name of (4-acetamido-4-benzylpiperidin-1-yl) 4-methylbenzenesulfonate (CID 57108329) is (4-acetamido-4-benzylpiperidin-1-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (4-acetamido-4-benzylpiperidin-1-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (4-acetamido-4-benzylpiperidin-1-yl) 4-methylbenzenesulfonate is CC(=O)NC1(Cc2ccccc2)CCN(OS(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of (4-acetamido-4-benzylpiperidin-1-yl) 4-methylbenzenesulfonate?
The InChIKey is MCAXZPNTYXIZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-17-8-10-20(11-9-17)28(25,26)27-23-14-12-21(13-15-23,22-18(2)24)16-19-6-4-3-5-7-19/h3-11H,12-16H2,1-2H3,(H,22,24).
What are the key properties of (4-acetamido-4-benzylpiperidin-1-yl) 4-methylbenzenesulfonate?
(4-acetamido-4-benzylpiperidin-1-yl) 4-methylbenzenesulfonate has a molecular weight of 402.52 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamido-4-benzylpiperidin-1-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 57108329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).