[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate

C19H25N3O5S — CID 9081402

IUPAC[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESCN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C(C)(C)C#N
InChIInChI=1S/C19H25N3O5S/c1-19(2,14-20)21(3)17(23)13-27-18(24)15-8-7-9-16(12-15)28(25,26)22-10-5-4-6-11-22/h7-9,12H,4-6,10-11,13H2,1-3H3
InChIKeyOGIXSLKVVFYINO-UHFFFAOYSA-N
MW407.49 g/mol
LogP1.78
Rot. Bonds6

About [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate

[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 9081402) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
PubChem CID9081402
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESCN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C(C)(C)C#N
InChIInChI=1S/C19H25N3O5S/c1-19(2,14-20)21(3)17(23)13-27-18(24)15-8-7-9-16(12-15)28(25,26)22-10-5-4-6-11-22/h7-9,12H,4-6,10-11,13H2,1-3H3
InChIKeyOGIXSLKVVFYINO-UHFFFAOYSA-N
XLogP1.78
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
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

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7981280
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981420
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511002
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 9081447
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 16521963
[2-(ethylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511017
[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545199
[2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510979
(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 2545206
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510945
[2-oxo-2-(propylamino)ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545037
[2-(cyclopropylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511239

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate (CID 9081402) is [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate is CN(C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C(C)(C)C#N.
What is the InChIKey of [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is OGIXSLKVVFYINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-19(2,14-20)21(3)17(23)13-27-18(24)15-8-7-9-16(12-15)28(25,26)22-10-5-4-6-11-22/h7-9,12H,4-6,10-11,13H2,1-3H3.
What are the key properties of [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate?
[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 407.49 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 9081402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).