[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate

C26H26N2O5S — CID 2642182

IUPAC[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
SMILESC[C@@H](NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1)c1ccccc1
InChIInChI=1S/C26H26N2O5S/c1-19(20-9-3-2-4-10-20)27-25(29)18-33-26(30)22-12-7-14-23(17-22)34(31,32)28-16-8-13-21-11-5-6-15-24(21)28/h2-7,9-12,14-15,17,19H,8,13,16,18H2,1H3,(H,27,29)/t19-/m1/s1
InChIKeyPJPSMWZMRUGUQD-LJQANCHMSA-N
MW478.57 g/mol
LogP3.86
Rot. Bonds7

About [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (PubChem CID 2642182) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
PubChem CID2642182
Molecular FormulaC26H26N2O5S
Molecular Weight478.57 g/mol
Exact Mass478.16
IUPAC Name[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
SMILESC[C@@H](NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1)c1ccccc1
InChIInChI=1S/C26H26N2O5S/c1-19(20-9-3-2-4-10-20)27-25(29)18-33-26(30)22-12-7-14-23(17-22)34(31,32)28-16-8-13-21-11-5-6-15-24(21)28/h2-7,9-12,14-15,17,19H,8,13,16,18H2,1H3,(H,27,29)/t19-/m1/s1
InChIKeyPJPSMWZMRUGUQD-LJQANCHMSA-N
XLogP3.86
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-benzamido-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 55314509
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061360
[2-(tert-butylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2406740
[2-(methylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 8663402
(2-anilino-2-oxoethyl) 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2551453
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 3923910
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[1-(3-hydroxyphenyl)ethyl]benzamide
CID 51134120
2-oxopropyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 5122086
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 23911743
[2-(cyclohexylamino)-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2551475
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[2-(dimethylamino)-2-phenylethyl]benzamide
CID 154770859
[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2333754

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The IUPAC name of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate (CID 2642182) is [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The canonical SMILES for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is C[C@@H](NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
The InChIKey is PJPSMWZMRUGUQD-LJQANCHMSA-N. The full InChI is InChI=1S/C26H26N2O5S/c1-19(20-9-3-2-4-10-20)27-25(29)18-33-26(30)22-12-7-14-23(17-22)34(31,32)28-16-8-13-21-11-5-6-15-24(21)28/h2-7,9-12,14-15,17,19H,8,13,16,18H2,1H3,(H,27,29)/t19-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate?
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate has a molecular weight of 478.57 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2642182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).