[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate

C21H23ClN2O4S — CID 25162901

IUPAC[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
SMILESCC(OC(=O)CSCC(=O)Nc1ccc(Cl)cc1)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C21H23ClN2O4S/c1-15(21(27)24(2)12-16-6-4-3-5-7-16)28-20(26)14-29-13-19(25)23-18-10-8-17(22)9-11-18/h3-11,15H,12-14H2,1-2H3,(H,23,25)
InChIKeyWHDJQPKNFWVBCB-UHFFFAOYSA-N
MW434.95 g/mol
LogP3.60
Rot. Bonds9

About [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate

[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 25162901) has the molecular formula C21H23ClN2O4S and a molecular weight of 434.95 g/mol. Its IUPAC name is [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
PubChem CID25162901
Molecular FormulaC21H23ClN2O4S
Molecular Weight434.95 g/mol
Exact Mass434.11
IUPAC Name[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
SMILESCC(OC(=O)CSCC(=O)Nc1ccc(Cl)cc1)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C21H23ClN2O4S/c1-15(21(27)24(2)12-16-6-4-3-5-7-16)28-20(26)14-29-13-19(25)23-18-10-8-17(22)9-11-18/h3-11,15H,12-14H2,1-2H3,(H,23,25)
InChIKeyWHDJQPKNFWVBCB-UHFFFAOYSA-N
XLogP3.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate (CID 25162901) is [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate is CC(OC(=O)CSCC(=O)Nc1ccc(Cl)cc1)C(=O)N(C)Cc1ccccc1.
What is the InChIKey of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is WHDJQPKNFWVBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4S/c1-15(21(27)24(2)12-16-6-4-3-5-7-16)28-20(26)14-29-13-19(25)23-18-10-8-17(22)9-11-18/h3-11,15H,12-14H2,1-2H3,(H,23,25).
What are the key properties of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 434.95 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 25162901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).