[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-ethylsulfinylbenzoate

C18H18ClNO4S — CID 7562156

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-ethylsulfinylbenzoate
SMILESCCS(=O)c1ccccc1C(=O)OCC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO4S/c1-2-25(23)16-6-4-3-5-15(16)18(22)24-12-17(21)20-11-13-7-9-14(19)10-8-13/h3-10H,2,11-12H2,1H3,(H,20,21)
InChIKeyFDHWHELPSBIYPF-UHFFFAOYSA-N
MW379.87 g/mol
LogP2.94
Rot. Bonds7

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-ethylsulfinylbenzoate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-ethylsulfinylbenzoate (PubChem CID 7562156) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-ethylsulfinylbenzoate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-ethylsulfinylbenzoate
PubChem CID7562156
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-ethylsulfinylbenzoate
SMILESCCS(=O)c1ccccc1C(=O)OCC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO4S/c1-2-25(23)16-6-4-3-5-15(16)18(22)24-12-17(21)20-11-13-7-9-14(19)10-8-13/h3-10H,2,11-12H2,1H3,(H,20,21)
InChIKeyFDHWHELPSBIYPF-UHFFFAOYSA-N
XLogP2.94
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-ethylsulfinylbenzoate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-ethylsulfinylbenzoate (CID 7562156) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-ethylsulfinylbenzoate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-ethylsulfinylbenzoate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-ethylsulfinylbenzoate is CCS(=O)c1ccccc1C(=O)OCC(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-ethylsulfinylbenzoate?
The InChIKey is FDHWHELPSBIYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4S/c1-2-25(23)16-6-4-3-5-15(16)18(22)24-12-17(21)20-11-13-7-9-14(19)10-8-13/h3-10H,2,11-12H2,1H3,(H,20,21).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-ethylsulfinylbenzoate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-ethylsulfinylbenzoate has a molecular weight of 379.87 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-ethylsulfinylbenzoate is sourced from PubChem (CID 7562156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).