[2-methyl-1-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propyl] acetate

C18H27NO4S — CID 101395207

IUPAC[2-methyl-1-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propyl] acetate
SMILESCC(=O)OC(C(C)C)[C@@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H27NO4S/c1-13(2)18(23-15(4)20)17-7-5-6-12-19(17)24(21,22)16-10-8-14(3)9-11-16/h8-11,13,17-18H,5-7,12H2,1-4H3/t17-,18?/m0/s1
InChIKeyYCNYZFDAWRYRMI-ZENAZSQFSA-N
MW353.48 g/mol
LogP3.13
Rot. Bonds5

About [2-methyl-1-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propyl] acetate

[2-methyl-1-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propyl] acetate (PubChem CID 101395207) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is [2-methyl-1-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propyl] acetate.

Molecular Properties

Compound Name[2-methyl-1-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propyl] acetate
PubChem CID101395207
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Name[2-methyl-1-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propyl] acetate
SMILESCC(=O)OC(C(C)C)[C@@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H27NO4S/c1-13(2)18(23-15(4)20)17-7-5-6-12-19(17)24(21,22)16-10-8-14(3)9-11-16/h8-11,13,17-18H,5-7,12H2,1-4H3/t17-,18?/m0/s1
InChIKeyYCNYZFDAWRYRMI-ZENAZSQFSA-N
XLogP3.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-[(4-methylphenyl)sulfonyl]piperidine-4-carboxylate
CID 818681
1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 4-phenyl-1-(3-phenyl-propyl)-butyl ester
CID 9936936
1-Benzenesulfonyl-piperidine-2-carboxylic acid 4-phenyl-butyl ester
CID 9865798
1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 4-phenyl-butyl ester
CID 9909789
Ethyl 1-[(4-ethylphenyl)sulfonyl]-4-piperidinecarboxylate
CID 593546
Ethyl 1-[[4-(1,1-dimethylethyl)phenyl]sulfonyl]-4-piperidinecarboxylate
CID 1254423
1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 3-(4-fluoro-phenyl)-propyl ester
CID 44280791
Propan-2-yl 1-benzylsulfonylpiperidine-2-carboxylate
CID 134144366
Methyl 1-[(4-methylphenyl)sulfonyl]piperidine-2-carboxylate
CID 2968792
Ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 3861154
[8-Methyl-3-(4-methylphenyl)sulfonyloxy-8-azabicyclo[3.2.1]octan-6-yl] acetate
CID 44403112
2-(2-Phenylethyl)-4-(phenylsulfonyl)morpholine
CID 45199529

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propyl] acetate?
The IUPAC name of [2-methyl-1-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propyl] acetate (CID 101395207) is [2-methyl-1-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propyl] acetate.
What is the SMILES notation for [2-methyl-1-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propyl] acetate?
The canonical SMILES for [2-methyl-1-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propyl] acetate is CC(=O)OC(C(C)C)[C@@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-methyl-1-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propyl] acetate?
The InChIKey is YCNYZFDAWRYRMI-ZENAZSQFSA-N. The full InChI is InChI=1S/C18H27NO4S/c1-13(2)18(23-15(4)20)17-7-5-6-12-19(17)24(21,22)16-10-8-14(3)9-11-16/h8-11,13,17-18H,5-7,12H2,1-4H3/t17-,18?/m0/s1.
What are the key properties of [2-methyl-1-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propyl] acetate?
[2-methyl-1-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propyl] acetate has a molecular weight of 353.48 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propyl] acetate is sourced from PubChem (CID 101395207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).