[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate

C20H21ClN2O4S — CID 3640767

IUPAC[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CCSc2ccccc2Cl)cc1
InChIInChI=1S/C20H21ClN2O4S/c1-13(20(26)23-16-9-7-15(8-10-16)22-14(2)24)27-19(25)11-12-28-18-6-4-3-5-17(18)21/h3-10,13H,11-12H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyGEKJJYSSPNHMHU-UHFFFAOYSA-N
MW420.92 g/mol
LogP4.35
Rot. Bonds8

About [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate (PubChem CID 3640767) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate
PubChem CID3640767
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CCSc2ccccc2Cl)cc1
InChIInChI=1S/C20H21ClN2O4S/c1-13(20(26)23-16-9-7-15(8-10-16)22-14(2)24)27-19(25)11-12-28-18-6-4-3-5-17(18)21/h3-10,13H,11-12H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyGEKJJYSSPNHMHU-UHFFFAOYSA-N
XLogP4.35
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate (CID 3640767) is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate is CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CCSc2ccccc2Cl)cc1.
What is the InChIKey of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate?
The InChIKey is GEKJJYSSPNHMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c1-13(20(26)23-16-9-7-15(8-10-16)22-14(2)24)27-19(25)11-12-28-18-6-4-3-5-17(18)21/h3-10,13H,11-12H2,1-2H3,(H,22,24)(H,23,26).
What are the key properties of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate?
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate has a molecular weight of 420.92 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 3640767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).