[(1S)-1-cyanoethyl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate

C16H20N2O4S — CID 7829715

IUPAC[(1S)-1-cyanoethyl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)O[C@@H](C)C#N)c1
InChIInChI=1S/C16H20N2O4S/c1-12-6-3-4-9-18(12)23(20,21)15-8-5-7-14(10-15)16(19)22-13(2)11-17/h5,7-8,10,12-13H,3-4,6,9H2,1-2H3/t12-,13+/m1/s1
InChIKeySQYVINKSAIGVRG-OLZOCXBDSA-N
MW336.41 g/mol
LogP2.32
Rot. Bonds4

About [(1S)-1-cyanoethyl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate

[(1S)-1-cyanoethyl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 7829715) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
PubChem CID7829715
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name[(1S)-1-cyanoethyl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)O[C@@H](C)C#N)c1
InChIInChI=1S/C16H20N2O4S/c1-12-6-3-4-9-18(12)23(20,21)15-8-5-7-14(10-15)16(19)22-13(2)11-17/h5,7-8,10,12-13H,3-4,6,9H2,1-2H3/t12-,13+/m1/s1
InChIKeySQYVINKSAIGVRG-OLZOCXBDSA-N
XLogP2.32
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829713
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829712
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 11917267
[(1R)-1-cyanoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 2508494
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829674
[2-(3-methylbutylamino)-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829681
N-cyclopropyl-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 9165564
[2-(4-fluorophenyl)-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829746
[2-oxo-2-(propylamino)ethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829690
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829699
(2R)-1-[3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]piperidine-2-carboxylic acid
CID 40809123
N-[1-(4-ethoxyphenyl)ethyl]-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 134010192

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of [(1S)-1-cyanoethyl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate (CID 7829715) is [(1S)-1-cyanoethyl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for [(1S)-1-cyanoethyl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for [(1S)-1-cyanoethyl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate is C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)O[C@@H](C)C#N)c1.
What is the InChIKey of [(1S)-1-cyanoethyl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is SQYVINKSAIGVRG-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-12-6-3-4-9-18(12)23(20,21)15-8-5-7-14(10-15)16(19)22-13(2)11-17/h5,7-8,10,12-13H,3-4,6,9H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of [(1S)-1-cyanoethyl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
[(1S)-1-cyanoethyl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 336.41 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 7829715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).