[2-(benzhydrylamino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate

C23H21NO4S — CID 11926664

IUPAC[2-(benzhydrylamino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
SMILESC[S@@](=O)c1ccccc1C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H21NO4S/c1-29(27)20-15-9-8-14-19(20)23(26)28-16-21(25)24-22(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15,22H,16H2,1H3,(H,24,25)/t29-/m1/s1
InChIKeyGBQXPGTYPNYGLW-GDLZYMKVSA-N
MW407.49 g/mol
LogP3.49
Rot. Bonds7

About [2-(benzhydrylamino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate

[2-(benzhydrylamino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate (PubChem CID 11926664) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is [2-(benzhydrylamino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate.

Molecular Properties

Compound Name[2-(benzhydrylamino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
PubChem CID11926664
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Name[2-(benzhydrylamino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
SMILESC[S@@](=O)c1ccccc1C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H21NO4S/c1-29(27)20-15-9-8-14-19(20)23(26)28-16-21(25)24-22(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15,22H,16H2,1H3,(H,24,25)/t29-/m1/s1
InChIKeyGBQXPGTYPNYGLW-GDLZYMKVSA-N
XLogP3.49
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(4-chlorophenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methylsulfinylbenzoate
CID 17467396
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927590
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926734
[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927150
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927626
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927308
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927306
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927108
[2-(benzhydrylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519942
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927617
[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927602
[2-(4-fluoroanilino)-2-oxoethyl] 2-methylsulfinylbenzoate
CID 4828782

Frequently Asked Questions

What is the IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate?
The IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate (CID 11926664) is [2-(benzhydrylamino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate.
What is the SMILES notation for [2-(benzhydrylamino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate?
The canonical SMILES for [2-(benzhydrylamino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate is C[S@@](=O)c1ccccc1C(=O)OCC(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(benzhydrylamino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate?
The InChIKey is GBQXPGTYPNYGLW-GDLZYMKVSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-29(27)20-15-9-8-14-19(20)23(26)28-16-21(25)24-22(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15,22H,16H2,1H3,(H,24,25)/t29-/m1/s1.
What are the key properties of [2-(benzhydrylamino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate?
[2-(benzhydrylamino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate has a molecular weight of 407.49 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzhydrylamino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate is sourced from PubChem (CID 11926664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).