ethyl 3-chloro-4-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate

C20H23ClN2O5S — CID 99957793

IUPACethyl 3-chloro-4-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc(C)cc2)S(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C20H23ClN2O5S/c1-5-28-20(25)15-8-11-18(17(21)12-15)22-19(24)14(3)23(29(4,26)27)16-9-6-13(2)7-10-16/h6-12,14H,5H2,1-4H3,(H,22,24)/t14-/m1/s1
InChIKeyCDXMHLXUVXMPAI-CQSZACIVSA-N
MW438.93 g/mol
LogP3.62
Rot. Bonds7

About ethyl 3-chloro-4-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate

ethyl 3-chloro-4-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate (PubChem CID 99957793) has the molecular formula C20H23ClN2O5S and a molecular weight of 438.93 g/mol. Its IUPAC name is ethyl 3-chloro-4-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-4-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate
PubChem CID99957793
Molecular FormulaC20H23ClN2O5S
Molecular Weight438.93 g/mol
Exact Mass438.10
IUPAC Nameethyl 3-chloro-4-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc(C)cc2)S(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C20H23ClN2O5S/c1-5-28-20(25)15-8-11-18(17(21)12-15)22-19(24)14(3)23(29(4,26)27)16-9-6-13(2)7-10-16/h6-12,14H,5H2,1-4H3,(H,22,24)/t14-/m1/s1
InChIKeyCDXMHLXUVXMPAI-CQSZACIVSA-N
XLogP3.62
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-chloro-4-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate with MolForge

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Related Compounds

ethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 30394112
methyl 4-chloro-3-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 1248288
ethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 99949263
ethyl 3-chloro-4-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)propanoylamino]benzoate
CID 132617914
methyl 3-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanoylamino]-4-methylbenzoate
CID 132671666
ethyl 2-chloro-4-[[(2S)-2-(4-chloro-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 92684423
methyl 4-chloro-3-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 126274130
(2S)-N-(2,5-dimethylphenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 1333488
(2S)-N-(2-chlorophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 1322346
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)propanamide
CID 1248741
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2,4-dimethylphenyl)propanamide
CID 132664782
(2R)-N-(2,4-difluorophenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 2239790

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate?
The IUPAC name of ethyl 3-chloro-4-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate (CID 99957793) is ethyl 3-chloro-4-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-chloro-4-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate?
The canonical SMILES for ethyl 3-chloro-4-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc(C)cc2)S(C)(=O)=O)c(Cl)c1.
What is the InChIKey of ethyl 3-chloro-4-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate?
The InChIKey is CDXMHLXUVXMPAI-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23ClN2O5S/c1-5-28-20(25)15-8-11-18(17(21)12-15)22-19(24)14(3)23(29(4,26)27)16-9-6-13(2)7-10-16/h6-12,14H,5H2,1-4H3,(H,22,24)/t14-/m1/s1.
What are the key properties of ethyl 3-chloro-4-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate?
ethyl 3-chloro-4-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate has a molecular weight of 438.93 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-4-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate is sourced from PubChem (CID 99957793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).