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

C19H20Cl2N2O5S — CID 99951414

IUPACethyl 2-chloro-5-[[(2S)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)[C@H](C)N(c2cccc(Cl)c2)S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C19H20Cl2N2O5S/c1-4-28-19(25)16-11-14(8-9-17(16)21)22-18(24)12(2)23(29(3,26)27)15-7-5-6-13(20)10-15/h5-12H,4H2,1-3H3,(H,22,24)/t12-/m0/s1
InChIKeyNOTSSJFJDDMWAU-LBPRGKRZSA-N
MW459.35 g/mol
LogP3.96
Rot. Bonds7

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

ethyl 2-chloro-5-[[(2S)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]amino]benzoate (PubChem CID 99951414) has the molecular formula C19H20Cl2N2O5S and a molecular weight of 459.35 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[(2S)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[[(2S)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]amino]benzoate
PubChem CID99951414
Molecular FormulaC19H20Cl2N2O5S
Molecular Weight459.35 g/mol
Exact Mass458.05
IUPAC Nameethyl 2-chloro-5-[[(2S)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)[C@H](C)N(c2cccc(Cl)c2)S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C19H20Cl2N2O5S/c1-4-28-19(25)16-11-14(8-9-17(16)21)22-18(24)12(2)23(29(3,26)27)15-7-5-6-13(20)10-15/h5-12H,4H2,1-3H3,(H,22,24)/t12-/m0/s1
InChIKeyNOTSSJFJDDMWAU-LBPRGKRZSA-N
XLogP3.96
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.35
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 2-chloro-5-[[(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 93486799
ethyl 2-chloro-4-[[(2S)-2-(4-chloro-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 92684423
ethyl 2-chloro-5-[2-(2,5-dimethyl-N-methylsulfonylanilino)propanoylamino]benzoate
CID 46770142
ethyl 2-chloro-5-[[(2S)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]benzoate
CID 92674559
ethyl 2-chloro-4-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 38004562
2-(3-chloro-N-methylsulfonylanilino)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 133168887
2-(3-chloro-N-methylsulfonylanilino)-N-methylpropanamide
CID 2987852
(2R)-N-(3-chlorophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 1317717
(2R)-N-(3-chlorophenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 126384834
N-(3,4-dichlorophenyl)-2-(3-fluoro-N-methylsulfonylanilino)propanamide
CID 132662529
2-(3-chloro-N-methylsulfonylanilino)-N-(2-methylphenyl)propanamide
CID 53281520
ethyl 2-chloro-4-[[(2R)-2-(N-methylsulfonylanilino)butanoyl]amino]benzoate
CID 93488458

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[[(2S)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[[(2S)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]amino]benzoate (CID 99951414) is ethyl 2-chloro-5-[[(2S)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[[(2S)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[[(2S)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)[C@H](C)N(c2cccc(Cl)c2)S(C)(=O)=O)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[[(2S)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]amino]benzoate?
The InChIKey is NOTSSJFJDDMWAU-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20Cl2N2O5S/c1-4-28-19(25)16-11-14(8-9-17(16)21)22-18(24)12(2)23(29(3,26)27)15-7-5-6-13(20)10-15/h5-12H,4H2,1-3H3,(H,22,24)/t12-/m0/s1.
What are the key properties of ethyl 2-chloro-5-[[(2S)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]amino]benzoate?
ethyl 2-chloro-5-[[(2S)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]amino]benzoate has a molecular weight of 459.35 g/mol, XLogP of 3.96, 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-[[(2S)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]amino]benzoate is sourced from PubChem (CID 99951414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).