[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate

C22H33N3O6S — CID 16501665

IUPAC[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
SMILESCC(C)CCNC(=O)NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CC(C)CC(C)C2)cc1
InChIInChI=1S/C22H33N3O6S/c1-15(2)9-10-23-22(28)24-20(26)14-31-21(27)18-5-7-19(8-6-18)32(29,30)25-12-16(3)11-17(4)13-25/h5-8,15-17H,9-14H2,1-4H3,(H2,23,24,26,28)
InChIKeyRZWVRDKAEQLHMW-UHFFFAOYSA-N
MW467.59 g/mol
LogP2.38
Rot. Bonds8

About [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate

[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 16501665) has the molecular formula C22H33N3O6S and a molecular weight of 467.59 g/mol. Its IUPAC name is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
PubChem CID16501665
Molecular FormulaC22H33N3O6S
Molecular Weight467.59 g/mol
Exact Mass467.21
IUPAC Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
SMILESCC(C)CCNC(=O)NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CC(C)CC(C)C2)cc1
InChIInChI=1S/C22H33N3O6S/c1-15(2)9-10-23-22(28)24-20(26)14-31-21(27)18-5-7-19(8-6-18)32(29,30)25-12-16(3)11-17(4)13-25/h5-8,15-17H,9-14H2,1-4H3,(H2,23,24,26,28)
InChIKeyRZWVRDKAEQLHMW-UHFFFAOYSA-N
XLogP2.38
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 6600854
[2-(tert-butylamino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2600612
[2-oxo-2-(prop-2-enylamino)ethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16501649
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16501634
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] benzoate
CID 2516996
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 41179971
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 55398497
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 40778384
N-(3-aminobutyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 119499240
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 7784775
[2-(3-methylbutylamino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2665456
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 26916511

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate (CID 16501665) is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate is CC(C)CCNC(=O)NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CC(C)CC(C)C2)cc1.
What is the InChIKey of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is RZWVRDKAEQLHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O6S/c1-15(2)9-10-23-22(28)24-20(26)14-31-21(27)18-5-7-19(8-6-18)32(29,30)25-12-16(3)11-17(4)13-25/h5-8,15-17H,9-14H2,1-4H3,(H2,23,24,26,28).
What are the key properties of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate?
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 467.59 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 16501665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).