ethyl 2-chloro-5-[[(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)propanoyl]amino]benzoate

C19H19Cl3N2O5S — CID 93486799

IUPACethyl 2-chloro-5-[[(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)propanoyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C19H19Cl3N2O5S/c1-4-29-19(26)14-10-13(6-8-15(14)21)23-18(25)11(2)24(30(3,27)28)17-9-12(20)5-7-16(17)22/h5-11H,4H2,1-3H3,(H,23,25)/t11-/m1/s1
InChIKeyILKUAIZLSLBZCY-LLVKDONJSA-N
MW493.80 g/mol
LogP4.62
Rot. Bonds7

About ethyl 2-chloro-5-[[(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)propanoyl]amino]benzoate

ethyl 2-chloro-5-[[(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)propanoyl]amino]benzoate (PubChem CID 93486799) has the molecular formula C19H19Cl3N2O5S and a molecular weight of 493.80 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)propanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[[(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)propanoyl]amino]benzoate
PubChem CID93486799
Molecular FormulaC19H19Cl3N2O5S
Molecular Weight493.80 g/mol
Exact Mass492.01
IUPAC Nameethyl 2-chloro-5-[[(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)propanoyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C19H19Cl3N2O5S/c1-4-29-19(26)14-10-13(6-8-15(14)21)23-18(25)11(2)24(30(3,27)28)17-9-12(20)5-7-16(17)22/h5-11H,4H2,1-3H3,(H,23,25)/t11-/m1/s1
InChIKeyILKUAIZLSLBZCY-LLVKDONJSA-N
XLogP4.62
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.80
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-chloro-5-[[(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)propanoyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-chloro-5-[[(2S)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 99951414
ethyl 2-chloro-5-[2-(2,5-dimethyl-N-methylsulfonylanilino)propanoylamino]benzoate
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ethyl 2-chloro-4-[[(2S)-2-(4-chloro-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 92684423
(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(4-methoxyphenyl)propanamide
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ethyl 2-chloro-5-[[(2S)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]benzoate
CID 92674559
methyl (2R)-2-(2,5-dichloro-N-methylsulfonylanilino)propanoate
CID 7378362
methyl 2-(2,5-dichloro-N-methylsulfonylanilino)propanoate
CID 2985850
(2S)-N-(3-bromophenyl)-2-(2,5-dichloro-N-methylsulfonylanilino)propanamide
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ethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 30394112
ethyl 2-chloro-4-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 38004562
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2R)-pentan-2-yl]propanamide
CID 8991613
(2S)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[[(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)propanoyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[[(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)propanoyl]amino]benzoate (CID 93486799) is ethyl 2-chloro-5-[[(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)propanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[[(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)propanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[[(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)propanoyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[[(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)propanoyl]amino]benzoate?
The InChIKey is ILKUAIZLSLBZCY-LLVKDONJSA-N. The full InChI is InChI=1S/C19H19Cl3N2O5S/c1-4-29-19(26)14-10-13(6-8-15(14)21)23-18(25)11(2)24(30(3,27)28)17-9-12(20)5-7-16(17)22/h5-11H,4H2,1-3H3,(H,23,25)/t11-/m1/s1.
What are the key properties of ethyl 2-chloro-5-[[(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)propanoyl]amino]benzoate?
ethyl 2-chloro-5-[[(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)propanoyl]amino]benzoate has a molecular weight of 493.80 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[[(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)propanoyl]amino]benzoate is sourced from PubChem (CID 93486799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).