[2-(benzylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate

C18H18ClNO3S — CID 2081530

IUPAC[2-(benzylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccc(Cl)cc1)NCc1ccccc1
InChIInChI=1S/C18H18ClNO3S/c19-15-6-8-16(9-7-15)24-11-10-18(22)23-13-17(21)20-12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,20,21)
InChIKeyBMCMDZWIEWBXGY-UHFFFAOYSA-N
MW363.87 g/mol
LogP3.68
Rot. Bonds8

About [2-(benzylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate

[2-(benzylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 2081530) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
PubChem CID2081530
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC Name[2-(benzylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccc(Cl)cc1)NCc1ccccc1
InChIInChI=1S/C18H18ClNO3S/c19-15-6-8-16(9-7-15)24-11-10-18(22)23-13-17(21)20-12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,20,21)
InChIKeyBMCMDZWIEWBXGY-UHFFFAOYSA-N
XLogP3.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate (CID 2081530) is [2-(benzylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate is O=C(COC(=O)CCSc1ccc(Cl)cc1)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is BMCMDZWIEWBXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c19-15-6-8-16(9-7-15)24-11-10-18(22)23-13-17(21)20-12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,20,21).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
[2-(benzylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 363.87 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 2081530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).