[(1R)-3-[2-(4-methylphenyl)sulfinylanilino]-3-oxo-1-phenylpropyl] acetate

C24H23NO4S — CID 162399078

IUPAC[(1R)-3-[2-(4-methylphenyl)sulfinylanilino]-3-oxo-1-phenylpropyl] acetate
SMILESCC(=O)O[C@H](CC(=O)Nc1ccccc1S(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C24H23NO4S/c1-17-12-14-20(15-13-17)30(28)23-11-7-6-10-21(23)25-24(27)16-22(29-18(2)26)19-8-4-3-5-9-19/h3-15,22H,16H2,1-2H3,(H,25,27)/t22-,30?/m1/s1
InChIKeyOLOLTQZVYRONTG-VWRCBCJMSA-N
MW421.52 g/mol
LogP4.79
Rot. Bonds7

About [(1R)-3-[2-(4-methylphenyl)sulfinylanilino]-3-oxo-1-phenylpropyl] acetate

[(1R)-3-[2-(4-methylphenyl)sulfinylanilino]-3-oxo-1-phenylpropyl] acetate (PubChem CID 162399078) has the molecular formula C24H23NO4S and a molecular weight of 421.52 g/mol. Its IUPAC name is [(1R)-3-[2-(4-methylphenyl)sulfinylanilino]-3-oxo-1-phenylpropyl] acetate.

Molecular Properties

Compound Name[(1R)-3-[2-(4-methylphenyl)sulfinylanilino]-3-oxo-1-phenylpropyl] acetate
PubChem CID162399078
Molecular FormulaC24H23NO4S
Molecular Weight421.52 g/mol
Exact Mass421.13
IUPAC Name[(1R)-3-[2-(4-methylphenyl)sulfinylanilino]-3-oxo-1-phenylpropyl] acetate
SMILESCC(=O)O[C@H](CC(=O)Nc1ccccc1S(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C24H23NO4S/c1-17-12-14-20(15-13-17)30(28)23-11-7-6-10-21(23)25-24(27)16-22(29-18(2)26)19-8-4-3-5-9-19/h3-15,22H,16H2,1-2H3,(H,25,27)/t22-,30?/m1/s1
InChIKeyOLOLTQZVYRONTG-VWRCBCJMSA-N
XLogP4.79
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-2-[2-(4-methylphenyl)sulfinylphenyl]-1-phenylethanol
CID 102211608
[3-(methylamino)-3-oxo-1-phenylpropyl] carbamate
CID 175179381
3-acetyloxy-3-phenylpropanoic acid;1,1'-biphenyl
CID 19790806
[4-(methylamino)-4-oxo-1-phenylbutyl] acetate
CID 71678078
[1-phenyl-2-(propan-2-ylamino)ethyl] acetate
CID 54509010
(3R)-N-(2-methylphenyl)-3-phenylbutanamide
CID 7946569
[(S)-(4-methylphenyl)-phenylmethyl] acetate
CID 40534934
ethyl (4R)-4-acetyloxy-2-methylidene-4-phenylbutanoate
CID 11207729
[(1R)-2-methoxy-1-phenylethyl] acetate
CID 101055201
(1S,2S)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenylethanol
CID 135061397
[(1S)-1-phenylpentyl] acetate
CID 12651064
[(2R)-2-acetyloxy-2-(4-methylphenyl)ethyl] acetate
CID 135064978

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-[2-(4-methylphenyl)sulfinylanilino]-3-oxo-1-phenylpropyl] acetate?
The IUPAC name of [(1R)-3-[2-(4-methylphenyl)sulfinylanilino]-3-oxo-1-phenylpropyl] acetate (CID 162399078) is [(1R)-3-[2-(4-methylphenyl)sulfinylanilino]-3-oxo-1-phenylpropyl] acetate.
What is the SMILES notation for [(1R)-3-[2-(4-methylphenyl)sulfinylanilino]-3-oxo-1-phenylpropyl] acetate?
The canonical SMILES for [(1R)-3-[2-(4-methylphenyl)sulfinylanilino]-3-oxo-1-phenylpropyl] acetate is CC(=O)O[C@H](CC(=O)Nc1ccccc1S(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of [(1R)-3-[2-(4-methylphenyl)sulfinylanilino]-3-oxo-1-phenylpropyl] acetate?
The InChIKey is OLOLTQZVYRONTG-VWRCBCJMSA-N. The full InChI is InChI=1S/C24H23NO4S/c1-17-12-14-20(15-13-17)30(28)23-11-7-6-10-21(23)25-24(27)16-22(29-18(2)26)19-8-4-3-5-9-19/h3-15,22H,16H2,1-2H3,(H,25,27)/t22-,30?/m1/s1.
What are the key properties of [(1R)-3-[2-(4-methylphenyl)sulfinylanilino]-3-oxo-1-phenylpropyl] acetate?
[(1R)-3-[2-(4-methylphenyl)sulfinylanilino]-3-oxo-1-phenylpropyl] acetate has a molecular weight of 421.52 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-[2-(4-methylphenyl)sulfinylanilino]-3-oxo-1-phenylpropyl] acetate is sourced from PubChem (CID 162399078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).