[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate

C21H32N2O5S — CID 6600854

IUPAC[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESCCC[C@@H](C)NC(=O)COC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C21H32N2O5S/c1-5-6-17(4)22-20(24)14-28-21(25)18-7-9-19(10-8-18)29(26,27)23-12-15(2)11-16(3)13-23/h7-10,15-17H,5-6,11-14H2,1-4H3,(H,22,24)/t15-,16+,17-/m1/s1
InChIKeySPWOEVGAXSHBRE-IXDOHACOSA-N
MW424.56 g/mol
LogP2.81
Rot. Bonds8

About [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate

[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 6600854) has the molecular formula C21H32N2O5S and a molecular weight of 424.56 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
PubChem CID6600854
Molecular FormulaC21H32N2O5S
Molecular Weight424.56 g/mol
Exact Mass424.20
IUPAC Name[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
SMILESCCC[C@@H](C)NC(=O)COC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)cc1
InChIInChI=1S/C21H32N2O5S/c1-5-6-17(4)22-20(24)14-28-21(25)18-7-9-19(10-8-18)29(26,27)23-12-15(2)11-16(3)13-23/h7-10,15-17H,5-6,11-14H2,1-4H3,(H,22,24)/t15-,16+,17-/m1/s1
InChIKeySPWOEVGAXSHBRE-IXDOHACOSA-N
XLogP2.81
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553643
[2-(tert-butylamino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2600612
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16501665
[2-oxo-2-(prop-2-enylamino)ethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16501649
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 40778384
[(2S)-1-amino-1-oxopropan-2-yl] 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 7197040
[(2S)-1-amino-1-oxopropan-2-yl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2600668
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 41179971
N-[(2S)-1-aminopropan-2-yl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 120508573
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 55398497
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16501634
(2-morpholin-4-yl-2-oxoethyl) 4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate (CID 6600854) is [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is CCC[C@@H](C)NC(=O)COC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)cc1.
What is the InChIKey of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is SPWOEVGAXSHBRE-IXDOHACOSA-N. The full InChI is InChI=1S/C21H32N2O5S/c1-5-6-17(4)22-20(24)14-28-21(25)18-7-9-19(10-8-18)29(26,27)23-12-15(2)11-16(3)13-23/h7-10,15-17H,5-6,11-14H2,1-4H3,(H,22,24)/t15-,16+,17-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate?
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 424.56 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 6600854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).