ethyl 2-chloro-4-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate

C19H20ClNO4S — CID 46763481

IUPACethyl 2-chloro-4-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)Sc2ccc(OC)cc2)cc1Cl
InChIInChI=1S/C19H20ClNO4S/c1-4-25-19(23)16-10-5-13(11-17(16)20)21-18(22)12(2)26-15-8-6-14(24-3)7-9-15/h5-12H,4H2,1-3H3,(H,21,22)
InChIKeyADISKCCXYWLUHV-UHFFFAOYSA-N
MW393.89 g/mol
LogP4.64
Rot. Bonds7

About ethyl 2-chloro-4-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate

ethyl 2-chloro-4-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate (PubChem CID 46763481) has the molecular formula C19H20ClNO4S and a molecular weight of 393.89 g/mol. Its IUPAC name is ethyl 2-chloro-4-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate
PubChem CID46763481
Molecular FormulaC19H20ClNO4S
Molecular Weight393.89 g/mol
Exact Mass393.08
IUPAC Nameethyl 2-chloro-4-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)Sc2ccc(OC)cc2)cc1Cl
InChIInChI=1S/C19H20ClNO4S/c1-4-25-19(23)16-10-5-13(11-17(16)20)21-18(22)12(2)26-15-8-6-14(24-3)7-9-15/h5-12H,4H2,1-3H3,(H,21,22)
InChIKeyADISKCCXYWLUHV-UHFFFAOYSA-N
XLogP4.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-chloro-4-[[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzoate
CID 28633008
ethyl 2-chloro-4-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate
CID 94012037
ethyl 2-chloro-4-[(4-methoxybenzoyl)amino]benzoate
CID 92673889
ethyl 2-chloro-4-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 38004562
N-(4-aminophenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 43100763
N-(4-bromo-3-methylphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 43909486
(2R)-N-(3,4-difluorophenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 26373927
(2S)-N-(3-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 26649421
ethyl 2-chloro-4-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]benzoate
CID 99959076
dimethyl 5-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 32676593
ethyl 2-chloro-4-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]benzoate
CID 92685751
(2R)-N-(4-chloro-2-methylphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 32676805

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate?
The IUPAC name of ethyl 2-chloro-4-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate (CID 46763481) is ethyl 2-chloro-4-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate?
The canonical SMILES for ethyl 2-chloro-4-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)C(C)Sc2ccc(OC)cc2)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate?
The InChIKey is ADISKCCXYWLUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4S/c1-4-25-19(23)16-10-5-13(11-17(16)20)21-18(22)12(2)26-15-8-6-14(24-3)7-9-15/h5-12H,4H2,1-3H3,(H,21,22).
What are the key properties of ethyl 2-chloro-4-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate?
ethyl 2-chloro-4-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate has a molecular weight of 393.89 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate is sourced from PubChem (CID 46763481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).