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

C20H23ClN2O6S — CID 38004562

IUPACethyl 2-chloro-4-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C20H23ClN2O6S/c1-5-29-20(25)17-11-6-14(12-18(17)21)22-19(24)13(2)23(30(4,26)27)15-7-9-16(28-3)10-8-15/h6-13H,5H2,1-4H3,(H,22,24)/t13-/m1/s1
InChIKeyWPEINKBQWNXKOW-CYBMUJFWSA-N
MW454.93 g/mol
LogP3.32
Rot. Bonds8

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

ethyl 2-chloro-4-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate (PubChem CID 38004562) has the molecular formula C20H23ClN2O6S and a molecular weight of 454.93 g/mol. Its IUPAC name is ethyl 2-chloro-4-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate
PubChem CID38004562
Molecular FormulaC20H23ClN2O6S
Molecular Weight454.93 g/mol
Exact Mass454.10
IUPAC Nameethyl 2-chloro-4-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C20H23ClN2O6S/c1-5-29-20(25)17-11-6-14(12-18(17)21)22-19(24)13(2)23(30(4,26)27)15-7-9-16(28-3)10-8-15/h6-13H,5H2,1-4H3,(H,22,24)/t13-/m1/s1
InChIKeyWPEINKBQWNXKOW-CYBMUJFWSA-N
XLogP3.32
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 2-chloro-4-[[(2S)-2-(4-chloro-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 92684423
(2S)-N-(4-bromo-3-chlorophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1297089
ethyl 2-[[(2S)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 1004380
(2S)-N-(4-ethylphenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1315154
(2R)-N-(4-ethylphenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1315152
ethyl 2-chloro-4-[[(2R)-2-(N-methylsulfonylanilino)butanoyl]amino]benzoate
CID 93488458
(2S)-N-(3,5-dichlorophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1095129
ethyl 2-chloro-5-[[(2S)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 99951414
ethyl 2-chloro-4-[2-(4-methoxyphenyl)sulfanylpropanoylamino]benzoate
CID 46763481
(2R)-N-(3,5-dimethylphenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1131201
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 2234263
N-(4-bromo-3-methylphenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 2899883

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-4-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate (CID 38004562) is ethyl 2-chloro-4-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-4-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate?
The InChIKey is WPEINKBQWNXKOW-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H23ClN2O6S/c1-5-29-20(25)17-11-6-14(12-18(17)21)22-19(24)13(2)23(30(4,26)27)15-7-9-16(28-3)10-8-15/h6-13H,5H2,1-4H3,(H,22,24)/t13-/m1/s1.
What are the key properties of ethyl 2-chloro-4-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate?
ethyl 2-chloro-4-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate has a molecular weight of 454.93 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate is sourced from PubChem (CID 38004562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).