[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate

C19H25N3O5S — CID 7829674

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)OCC(=O)N(C)CCC#N)c1
InChIInChI=1S/C19H25N3O5S/c1-15-7-3-4-12-22(15)28(25,26)17-9-5-8-16(13-17)19(24)27-14-18(23)21(2)11-6-10-20/h5,8-9,13,15H,3-4,6-7,11-12,14H2,1-2H3/t15-/m0/s1
InChIKeyPWRJRSPTMRYFMP-HNNXBMFYSA-N
MW407.49 g/mol
LogP1.78
Rot. Bonds7

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 7829674) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
PubChem CID7829674
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)OCC(=O)N(C)CCC#N)c1
InChIInChI=1S/C19H25N3O5S/c1-15-7-3-4-12-22(15)28(25,26)17-9-5-8-16(13-17)19(24)27-14-18(23)21(2)11-6-10-20/h5,8-9,13,15H,3-4,6-7,11-12,14H2,1-2H3/t15-/m0/s1
InChIKeyPWRJRSPTMRYFMP-HNNXBMFYSA-N
XLogP1.78
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate with MolForge

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Related Compounds

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881622
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829699
[2-(4-fluorophenyl)-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829746
[(1S)-1-cyanoethyl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829715
[2-oxo-2-(propylamino)ethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829690
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 11917267
[2-(dimethylamino)-2-oxoethyl] 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881585
[2-(3-methylbutylamino)-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829681
[2-oxo-2-(propylcarbamoylamino)ethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829718
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829713
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55508863
[2-(dimethylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7981280

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate (CID 7829674) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate is C[C@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)OCC(=O)N(C)CCC#N)c1.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is PWRJRSPTMRYFMP-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-15-7-3-4-12-22(15)28(25,26)17-9-5-8-16(13-17)19(24)27-14-18(23)21(2)11-6-10-20/h5,8-9,13,15H,3-4,6-7,11-12,14H2,1-2H3/t15-/m0/s1.
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 407.49 g/mol, XLogP of 1.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 7829674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).