(1-anilino-1-oxopropan-2-yl) 3-(4-methylphenyl)sulfanylpropanoate

C19H21NO3S — CID 24981272

IUPAC(1-anilino-1-oxopropan-2-yl) 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OC(C)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C19H21NO3S/c1-14-8-10-17(11-9-14)24-13-12-18(21)23-15(2)19(22)20-16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3,(H,20,22)
InChIKeyIDKRNRJCGHDGGE-UHFFFAOYSA-N
MW343.45 g/mol
LogP4.05
Rot. Bonds7

About (1-anilino-1-oxopropan-2-yl) 3-(4-methylphenyl)sulfanylpropanoate

(1-anilino-1-oxopropan-2-yl) 3-(4-methylphenyl)sulfanylpropanoate (PubChem CID 24981272) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is (1-anilino-1-oxopropan-2-yl) 3-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name(1-anilino-1-oxopropan-2-yl) 3-(4-methylphenyl)sulfanylpropanoate
PubChem CID24981272
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name(1-anilino-1-oxopropan-2-yl) 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OC(C)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C19H21NO3S/c1-14-8-10-17(11-9-14)24-13-12-18(21)23-15(2)19(22)20-16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3,(H,20,22)
InChIKeyIDKRNRJCGHDGGE-UHFFFAOYSA-N
XLogP4.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-anilino-1-oxopropan-2-yl) 3-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of (1-anilino-1-oxopropan-2-yl) 3-(4-methylphenyl)sulfanylpropanoate (CID 24981272) is (1-anilino-1-oxopropan-2-yl) 3-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for (1-anilino-1-oxopropan-2-yl) 3-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for (1-anilino-1-oxopropan-2-yl) 3-(4-methylphenyl)sulfanylpropanoate is Cc1ccc(SCCC(=O)OC(C)C(=O)Nc2ccccc2)cc1.
What is the InChIKey of (1-anilino-1-oxopropan-2-yl) 3-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is IDKRNRJCGHDGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-14-8-10-17(11-9-14)24-13-12-18(21)23-15(2)19(22)20-16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3,(H,20,22).
What are the key properties of (1-anilino-1-oxopropan-2-yl) 3-(4-methylphenyl)sulfanylpropanoate?
(1-anilino-1-oxopropan-2-yl) 3-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 343.45 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-anilino-1-oxopropan-2-yl) 3-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 24981272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).