[2-oxo-2-(pentan-3-ylamino)ethyl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate

C20H30N2O5S — CID 7881646

IUPAC[2-oxo-2-(pentan-3-ylamino)ethyl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESCCC(CC)NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1
InChIInChI=1S/C20H30N2O5S/c1-4-17(5-2)21-19(23)14-27-20(24)16-9-11-18(12-10-16)28(25,26)22-13-7-6-8-15(22)3/h9-12,15,17H,4-8,13-14H2,1-3H3,(H,21,23)/t15-/m0/s1
InChIKeyAGCOVOSQTMDMAP-HNNXBMFYSA-N
MW410.54 g/mol
LogP2.71
Rot. Bonds8

About [2-oxo-2-(pentan-3-ylamino)ethyl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate

[2-oxo-2-(pentan-3-ylamino)ethyl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 7881646) has the molecular formula C20H30N2O5S and a molecular weight of 410.54 g/mol. Its IUPAC name is [2-oxo-2-(pentan-3-ylamino)ethyl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-3-ylamino)ethyl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
PubChem CID7881646
Molecular FormulaC20H30N2O5S
Molecular Weight410.54 g/mol
Exact Mass410.19
IUPAC Name[2-oxo-2-(pentan-3-ylamino)ethyl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESCCC(CC)NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1
InChIInChI=1S/C20H30N2O5S/c1-4-17(5-2)21-19(23)14-27-20(24)16-9-11-18(12-10-16)28(25,26)22-13-7-6-8-15(22)3/h9-12,15,17H,4-8,13-14H2,1-3H3,(H,21,23)/t15-/m0/s1
InChIKeyAGCOVOSQTMDMAP-HNNXBMFYSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(pentan-3-ylamino)ethyl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate with MolForge

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881608
[2-(cyclopentylamino)-2-oxoethyl] 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 46793806
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2432684
[2-(dimethylamino)-2-oxoethyl] 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881585
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 11917267
methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 787656
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 11918171
[2-(2-acetylanilino)-2-oxoethyl] 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 55322245
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 8705256
[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
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881622

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate (CID 7881646) is [2-oxo-2-(pentan-3-ylamino)ethyl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-(pentan-3-ylamino)ethyl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for [2-oxo-2-(pentan-3-ylamino)ethyl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate is CCC(CC)NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1.
What is the InChIKey of [2-oxo-2-(pentan-3-ylamino)ethyl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is AGCOVOSQTMDMAP-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H30N2O5S/c1-4-17(5-2)21-19(23)14-27-20(24)16-9-11-18(12-10-16)28(25,26)22-13-7-6-8-15(22)3/h9-12,15,17H,4-8,13-14H2,1-3H3,(H,21,23)/t15-/m0/s1.
What are the key properties of [2-oxo-2-(pentan-3-ylamino)ethyl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 410.54 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-3-ylamino)ethyl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 7881646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).