(1-anilino-1-oxopropan-2-yl) 3-(2-chlorophenyl)sulfanylpropanoate

C18H18ClNO3S — CID 42968726

IUPAC(1-anilino-1-oxopropan-2-yl) 3-(2-chlorophenyl)sulfanylpropanoate
SMILESCC(OC(=O)CCSc1ccccc1Cl)C(=O)Nc1ccccc1
InChIInChI=1S/C18H18ClNO3S/c1-13(18(22)20-14-7-3-2-4-8-14)23-17(21)11-12-24-16-10-6-5-9-15(16)19/h2-10,13H,11-12H2,1H3,(H,20,22)
InChIKeyAMAYDZZHQIRAMT-UHFFFAOYSA-N
MW363.87 g/mol
LogP4.39
Rot. Bonds7

About (1-anilino-1-oxopropan-2-yl) 3-(2-chlorophenyl)sulfanylpropanoate

(1-anilino-1-oxopropan-2-yl) 3-(2-chlorophenyl)sulfanylpropanoate (PubChem CID 42968726) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is (1-anilino-1-oxopropan-2-yl) 3-(2-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name(1-anilino-1-oxopropan-2-yl) 3-(2-chlorophenyl)sulfanylpropanoate
PubChem CID42968726
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC Name(1-anilino-1-oxopropan-2-yl) 3-(2-chlorophenyl)sulfanylpropanoate
SMILESCC(OC(=O)CCSc1ccccc1Cl)C(=O)Nc1ccccc1
InChIInChI=1S/C18H18ClNO3S/c1-13(18(22)20-14-7-3-2-4-8-14)23-17(21)11-12-24-16-10-6-5-9-15(16)19/h2-10,13H,11-12H2,1H3,(H,20,22)
InChIKeyAMAYDZZHQIRAMT-UHFFFAOYSA-N
XLogP4.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,4-Difluoroanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 2616604
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 4786408
1-Oxo-1-(phenylamino)-3-(phenylsulfonyl)butan-2-yl acetate
CID 663942
[2-(2-Chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2379715
[2-(2,5-Difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2381508
[2-[4-Chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 3285585
(2-Anilino-2-oxoethyl) 3-(benzenesulfonyl)propanoate
CID 9362063
(2-Anilino-2-oxoethyl) 3-phenylsulfanylpropanoate
CID 2382834
(2-Anilino-2-oxoethyl) 2-(4-chlorophenyl)sulfanylacetate
CID 2524592
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 3640767
[1-(4-Methylanilino)-1-oxopropan-2-yl] 2-phenylsulfanylacetate
CID 4385553
[2-(5-Chloro-2-methylanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 4803825

Frequently Asked Questions

What is the IUPAC name of (1-anilino-1-oxopropan-2-yl) 3-(2-chlorophenyl)sulfanylpropanoate?
The IUPAC name of (1-anilino-1-oxopropan-2-yl) 3-(2-chlorophenyl)sulfanylpropanoate (CID 42968726) is (1-anilino-1-oxopropan-2-yl) 3-(2-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for (1-anilino-1-oxopropan-2-yl) 3-(2-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for (1-anilino-1-oxopropan-2-yl) 3-(2-chlorophenyl)sulfanylpropanoate is CC(OC(=O)CCSc1ccccc1Cl)C(=O)Nc1ccccc1.
What is the InChIKey of (1-anilino-1-oxopropan-2-yl) 3-(2-chlorophenyl)sulfanylpropanoate?
The InChIKey is AMAYDZZHQIRAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c1-13(18(22)20-14-7-3-2-4-8-14)23-17(21)11-12-24-16-10-6-5-9-15(16)19/h2-10,13H,11-12H2,1H3,(H,20,22).
What are the key properties of (1-anilino-1-oxopropan-2-yl) 3-(2-chlorophenyl)sulfanylpropanoate?
(1-anilino-1-oxopropan-2-yl) 3-(2-chlorophenyl)sulfanylpropanoate has a molecular weight of 363.87 g/mol, XLogP of 4.39, 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-(2-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 42968726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).