[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate

C19H20ClNO4S — CID 11926455

IUPAC[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
SMILESCC[S@](=O)c1ccccc1C(=O)OCC(=O)NCCc1cccc(Cl)c1
InChIInChI=1S/C19H20ClNO4S/c1-2-26(24)17-9-4-3-8-16(17)19(23)25-13-18(22)21-11-10-14-6-5-7-15(20)12-14/h3-9,12H,2,10-11,13H2,1H3,(H,21,22)/t26-/m0/s1
InChIKeyDHDRHTDZKXSQNN-SANMLTNESA-N
MW393.89 g/mol
LogP2.98
Rot. Bonds8

About [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate

[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate (PubChem CID 11926455) has the molecular formula C19H20ClNO4S and a molecular weight of 393.89 g/mol. Its IUPAC name is [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate.

Molecular Properties

Compound Name[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
PubChem CID11926455
Molecular FormulaC19H20ClNO4S
Molecular Weight393.89 g/mol
Exact Mass393.08
IUPAC Name[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
SMILESCC[S@](=O)c1ccccc1C(=O)OCC(=O)NCCc1cccc(Cl)c1
InChIInChI=1S/C19H20ClNO4S/c1-2-26(24)17-9-4-3-8-16(17)19(23)25-13-18(22)21-11-10-14-6-5-7-15(20)12-14/h3-9,12H,2,10-11,13H2,1H3,(H,21,22)/t26-/m0/s1
InChIKeyDHDRHTDZKXSQNN-SANMLTNESA-N
XLogP2.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-chloroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916172
[2-oxo-2-(3-phenylpropylamino)ethyl] 2-ethylsulfinylbenzoate
CID 46815543
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013807
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8847676
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11924991
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 9197876
[3-[(2-ethylsulfinylbenzoyl)oxymethyl]phenyl]methyl 2-ethylsulfinylbenzoate
CID 55374801
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916267
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 9228958
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9134507
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927617
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 9339051

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate?
The IUPAC name of [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate (CID 11926455) is [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate.
What is the SMILES notation for [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate?
The canonical SMILES for [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate is CC[S@](=O)c1ccccc1C(=O)OCC(=O)NCCc1cccc(Cl)c1.
What is the InChIKey of [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate?
The InChIKey is DHDRHTDZKXSQNN-SANMLTNESA-N. The full InChI is InChI=1S/C19H20ClNO4S/c1-2-26(24)17-9-4-3-8-16(17)19(23)25-13-18(22)21-11-10-14-6-5-7-15(20)12-14/h3-9,12H,2,10-11,13H2,1H3,(H,21,22)/t26-/m0/s1.
What are the key properties of [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate?
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate has a molecular weight of 393.89 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate is sourced from PubChem (CID 11926455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).