ethyl 2-chloro-4-[[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzoate

C18H17Cl2NO3S — CID 28633008

IUPACethyl 2-chloro-4-[[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H](C)Sc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C18H17Cl2NO3S/c1-3-24-18(23)15-9-6-13(10-16(15)20)21-17(22)11(2)25-14-7-4-12(19)5-8-14/h4-11H,3H2,1-2H3,(H,21,22)/t11-/m1/s1
InChIKeyWBDDASRJZKOPGW-LLVKDONJSA-N
MW398.31 g/mol
LogP5.29
Rot. Bonds6

About ethyl 2-chloro-4-[[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzoate

ethyl 2-chloro-4-[[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzoate (PubChem CID 28633008) has the molecular formula C18H17Cl2NO3S and a molecular weight of 398.31 g/mol. Its IUPAC name is ethyl 2-chloro-4-[[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzoate
PubChem CID28633008
Molecular FormulaC18H17Cl2NO3S
Molecular Weight398.31 g/mol
Exact Mass397.03
IUPAC Nameethyl 2-chloro-4-[[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H](C)Sc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C18H17Cl2NO3S/c1-3-24-18(23)15-9-6-13(10-16(15)20)21-17(22)11(2)25-14-7-4-12(19)5-8-14/h4-11H,3H2,1-2H3,(H,21,22)/t11-/m1/s1
InChIKeyWBDDASRJZKOPGW-LLVKDONJSA-N
XLogP5.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.31
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-chloro-4-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]amino]benzoate
CID 94012037
ethyl 2-chloro-4-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate
CID 46763481
2-(4-chlorophenyl)sulfanyl-N-(3,4-dichlorophenyl)propanamide
CID 2865350
ethyl 2-chloro-4-[[(2S)-2-(4-chloro-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 92684423
(2S)-N-(3-chloro-4-fluorophenyl)-2-(4-fluorophenyl)sulfanylpropanamide
CID 8740662
ethyl 2-chloro-4-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]benzoate
CID 92685751
2-(4-chlorophenyl)sulfanyl-N-(3,5-dimethylphenyl)propanamide
CID 11836491
ethyl 2-chloro-4-[3-(4-chlorophenyl)propanoylamino]benzoate
CID 100589864
methyl 4-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzoate
CID 970587
ethyl 2-chloro-4-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]benzoate
CID 99959076
ethyl 2-chloro-4-[2-(2-chlorophenoxy)propanoylamino]benzoate
CID 43886476
N-[4-(1-anilino-1-oxopropan-2-yl)sulfanylphenyl]-2,4-dichlorobenzamide
CID 22781798

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-4-[[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzoate (CID 28633008) is ethyl 2-chloro-4-[[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-[[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-4-[[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@@H](C)Sc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-[[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzoate?
The InChIKey is WBDDASRJZKOPGW-LLVKDONJSA-N. The full InChI is InChI=1S/C18H17Cl2NO3S/c1-3-24-18(23)15-9-6-13(10-16(15)20)21-17(22)11(2)25-14-7-4-12(19)5-8-14/h4-11H,3H2,1-2H3,(H,21,22)/t11-/m1/s1.
What are the key properties of ethyl 2-chloro-4-[[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzoate?
ethyl 2-chloro-4-[[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzoate has a molecular weight of 398.31 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzoate is sourced from PubChem (CID 28633008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).