[2-(3-methylbutylamino)-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate

C20H30N2O5S — CID 7829681

IUPAC[2-(3-methylbutylamino)-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESCC(C)CCNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCC[C@@H]2C)c1
InChIInChI=1S/C20H30N2O5S/c1-15(2)10-11-21-19(23)14-27-20(24)17-8-6-9-18(13-17)28(25,26)22-12-5-4-7-16(22)3/h6,8-9,13,15-16H,4-5,7,10-12,14H2,1-3H3,(H,21,23)/t16-/m0/s1
InChIKeyPXLWVPGUNVXPSE-INIZCTEOSA-N
MW410.54 g/mol
LogP2.57
Rot. Bonds8

About [2-(3-methylbutylamino)-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate

[2-(3-methylbutylamino)-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 7829681) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is [2-(3-methylbutylamino)-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name[2-(3-methylbutylamino)-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
PubChem CID7829681
Molecular FormulaC20H30N2O5S
Molecular Weight410.54 g/mol
Exact Mass410.19
IUPAC Name[2-(3-methylbutylamino)-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESCC(C)CCNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCC[C@@H]2C)c1
InChIInChI=1S/C20H30N2O5S/c1-15(2)10-11-21-19(23)14-27-20(24)17-8-6-9-18(13-17)28(25,26)22-12-5-4-7-16(22)3/h6,8-9,13,15-16H,4-5,7,10-12,14H2,1-3H3,(H,21,23)/t16-/m0/s1
InChIKeyPXLWVPGUNVXPSE-INIZCTEOSA-N
XLogP2.57
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[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-oxo-2-(propylcarbamoylamino)ethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829718
[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
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829713
[2-oxo-2-(propan-2-ylamino)ethyl] 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881608
[(1S)-1-cyanoethyl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829715
[2-oxo-2-(propylamino)ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545037
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829674
N-cyclopropyl-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 9165564
[2-(2-methylpropylamino)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16525930

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate (CID 7829681) is [2-(3-methylbutylamino)-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for [2-(3-methylbutylamino)-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for [2-(3-methylbutylamino)-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate is CC(C)CCNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCC[C@@H]2C)c1.
What is the InChIKey of [2-(3-methylbutylamino)-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is PXLWVPGUNVXPSE-INIZCTEOSA-N. The full InChI is InChI=1S/C20H30N2O5S/c1-15(2)10-11-21-19(23)14-27-20(24)17-8-6-9-18(13-17)28(25,26)22-12-5-4-7-16(22)3/h6,8-9,13,15-16H,4-5,7,10-12,14H2,1-3H3,(H,21,23)/t16-/m0/s1.
What are the key properties of [2-(3-methylbutylamino)-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
[2-(3-methylbutylamino)-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 410.54 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylamino)-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 7829681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).