ethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate

C20H22Cl2N2O5S — CID 30394112

IUPACethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C20H22Cl2N2O5S/c1-5-29-20(26)14-7-9-17(16(22)10-14)23-19(25)13(3)24(30(4,27)28)18-11-15(21)8-6-12(18)2/h6-11,13H,5H2,1-4H3,(H,23,25)/t13-/m0/s1
InChIKeyVAHNBEFAZXZMJQ-ZDUSSCGKSA-N
MW473.38 g/mol
LogP4.27
Rot. Bonds7

About ethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate

ethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate (PubChem CID 30394112) has the molecular formula C20H22Cl2N2O5S and a molecular weight of 473.38 g/mol. Its IUPAC name is ethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate
PubChem CID30394112
Molecular FormulaC20H22Cl2N2O5S
Molecular Weight473.38 g/mol
Exact Mass472.06
IUPAC Nameethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C20H22Cl2N2O5S/c1-5-29-20(26)14-7-9-17(16(22)10-14)23-19(25)13(3)24(30(4,27)28)18-11-15(21)8-6-12(18)2/h6-11,13H,5H2,1-4H3,(H,23,25)/t13-/m0/s1
InChIKeyVAHNBEFAZXZMJQ-ZDUSSCGKSA-N
XLogP4.27
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate with MolForge

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Related Compounds

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
ethyl 3-chloro-4-[[(2R)-2-(4-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 99957793
ethyl 3-chloro-4-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 92681761
(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)propanamide
CID 124561203
ethyl 2-chloro-5-[[(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 93486799
ethyl 2-chloro-5-[2-(2,5-dimethyl-N-methylsulfonylanilino)propanoylamino]benzoate
CID 46770142
(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)propanamide
CID 124561299
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)propanamide
CID 124561113
(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanamide
CID 41466614
N-(3-chloro-2-methylphenyl)-2-(2,5-dichloro-N-methylsulfonylanilino)propanamide
CID 132670639
(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(2-ethylsulfanylphenyl)propanamide
CID 94013354

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate?
The IUPAC name of ethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate (CID 30394112) is ethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate?
The canonical SMILES for ethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c(Cl)c1.
What is the InChIKey of ethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate?
The InChIKey is VAHNBEFAZXZMJQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22Cl2N2O5S/c1-5-29-20(26)14-7-9-17(16(22)10-14)23-19(25)13(3)24(30(4,27)28)18-11-15(21)8-6-12(18)2/h6-11,13H,5H2,1-4H3,(H,23,25)/t13-/m0/s1.
What are the key properties of ethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate?
ethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate has a molecular weight of 473.38 g/mol, XLogP of 4.27, 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-[[(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate is sourced from PubChem (CID 30394112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).