ethyl 2-chloro-5-[[(2S)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]benzoate

C20H22Cl2N2O5S — CID 92674559

IUPACethyl 2-chloro-5-[[(2S)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)[C@H](CC)N(c2ccc(Cl)cc2)S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C20H22Cl2N2O5S/c1-4-18(24(30(3,27)28)15-9-6-13(21)7-10-15)19(25)23-14-8-11-17(22)16(12-14)20(26)29-5-2/h6-12,18H,4-5H2,1-3H3,(H,23,25)/t18-/m0/s1
InChIKeyWDQSWPTUHXQXCS-SFHVURJKSA-N
MW473.38 g/mol
LogP4.35
Rot. Bonds8

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

ethyl 2-chloro-5-[[(2S)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]benzoate (PubChem CID 92674559) has the molecular formula C20H22Cl2N2O5S and a molecular weight of 473.38 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[(2S)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[[(2S)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]benzoate
PubChem CID92674559
Molecular FormulaC20H22Cl2N2O5S
Molecular Weight473.38 g/mol
Exact Mass472.06
IUPAC Nameethyl 2-chloro-5-[[(2S)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)[C@H](CC)N(c2ccc(Cl)cc2)S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C20H22Cl2N2O5S/c1-4-18(24(30(3,27)28)15-9-6-13(21)7-10-15)19(25)23-14-8-11-17(22)16(12-14)20(26)29-5-2/h6-12,18H,4-5H2,1-3H3,(H,23,25)/t18-/m0/s1
InChIKeyWDQSWPTUHXQXCS-SFHVURJKSA-N
XLogP4.35
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 2-chloro-4-[[(2R)-2-(N-methylsulfonylanilino)butanoyl]amino]benzoate
CID 93488458
ethyl 2-chloro-4-[[(2S)-2-(4-chloro-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 92684423
ethyl 2-chloro-5-[[(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 93486799
ethyl 2-chloro-5-[[(2S)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 99951414
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]butanamide
CID 99644487
ethyl 3-[2-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate
CID 132670099
ethyl 2-chloro-5-[2-(2,5-dimethyl-N-methylsulfonylanilino)propanoylamino]benzoate
CID 46770142
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3,5-dimethylphenyl)butanamide
CID 132664337
ethyl 2-chloro-4-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 38004562
ethyl 2-chloro-5-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 46764450
ethyl 2-chloro-5-[[4-[methyl(methylsulfonyl)amino]benzoyl]amino]benzoate
CID 46778786
2-(2,5-dichloro-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide
CID 132672791

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[[(2S)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[[(2S)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]benzoate (CID 92674559) is ethyl 2-chloro-5-[[(2S)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[[(2S)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[[(2S)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)[C@H](CC)N(c2ccc(Cl)cc2)S(C)(=O)=O)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[[(2S)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]benzoate?
The InChIKey is WDQSWPTUHXQXCS-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22Cl2N2O5S/c1-4-18(24(30(3,27)28)15-9-6-13(21)7-10-15)19(25)23-14-8-11-17(22)16(12-14)20(26)29-5-2/h6-12,18H,4-5H2,1-3H3,(H,23,25)/t18-/m0/s1.
What are the key properties of ethyl 2-chloro-5-[[(2S)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]benzoate?
ethyl 2-chloro-5-[[(2S)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]benzoate has a molecular weight of 473.38 g/mol, XLogP of 4.35, 8 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-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]benzoate is sourced from PubChem (CID 92674559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).