[2-oxo-2-(propylcarbamoylamino)ethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate

C19H27N3O6S — CID 7829718

IUPAC[2-oxo-2-(propylcarbamoylamino)ethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESCCCNC(=O)NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCC[C@@H]2C)c1
InChIInChI=1S/C19H27N3O6S/c1-3-10-20-19(25)21-17(23)13-28-18(24)15-8-6-9-16(12-15)29(26,27)22-11-5-4-7-14(22)2/h6,8-9,12,14H,3-5,7,10-11,13H2,1-2H3,(H2,20,21,23,25)/t14-/m0/s1
InChIKeyGKWVWPAUJHMPFJ-AWEZNQCLSA-N
MW425.51 g/mol
LogP1.64
Rot. Bonds7

About [2-oxo-2-(propylcarbamoylamino)ethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate

[2-oxo-2-(propylcarbamoylamino)ethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 7829718) has the molecular formula C19H27N3O6S and a molecular weight of 425.51 g/mol. Its IUPAC name is [2-oxo-2-(propylcarbamoylamino)ethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(propylcarbamoylamino)ethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
PubChem CID7829718
Molecular FormulaC19H27N3O6S
Molecular Weight425.51 g/mol
Exact Mass425.16
IUPAC Name[2-oxo-2-(propylcarbamoylamino)ethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESCCCNC(=O)NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCC[C@@H]2C)c1
InChIInChI=1S/C19H27N3O6S/c1-3-10-20-19(25)21-17(23)13-28-18(24)15-8-6-9-16(12-15)29(26,27)22-11-5-4-7-14(22)2/h6,8-9,12,14H,3-5,7,10-11,13H2,1-2H3,(H2,20,21,23,25)/t14-/m0/s1
InChIKeyGKWVWPAUJHMPFJ-AWEZNQCLSA-N
XLogP1.64
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[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-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 11917267
[2-(3-methylbutylamino)-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829681
[2-oxo-2-(propylamino)ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545037
[2-(4-fluorophenyl)-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829746
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 46791973
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829713
[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-oxo-2-(propylcarbamoylamino)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577669
3-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-phenylmethoxybenzamide
CID 9227506

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate (CID 7829718) is [2-oxo-2-(propylcarbamoylamino)ethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-(propylcarbamoylamino)ethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for [2-oxo-2-(propylcarbamoylamino)ethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate is CCCNC(=O)NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCC[C@@H]2C)c1.
What is the InChIKey of [2-oxo-2-(propylcarbamoylamino)ethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is GKWVWPAUJHMPFJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H27N3O6S/c1-3-10-20-19(25)21-17(23)13-28-18(24)15-8-6-9-16(12-15)29(26,27)22-11-5-4-7-14(22)2/h6,8-9,12,14H,3-5,7,10-11,13H2,1-2H3,(H2,20,21,23,25)/t14-/m0/s1.
What are the key properties of [2-oxo-2-(propylcarbamoylamino)ethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate?
[2-oxo-2-(propylcarbamoylamino)ethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 425.51 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylcarbamoylamino)ethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 7829718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).