ethyl 2-chloro-5-[2-(2,5-dimethyl-N-methylsulfonylanilino)propanoylamino]benzoate

C21H25ClN2O5S — CID 46770142

IUPACethyl 2-chloro-5-[2-(2,5-dimethyl-N-methylsulfonylanilino)propanoylamino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)C(C)N(c2cc(C)ccc2C)S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C21H25ClN2O5S/c1-6-29-21(26)17-12-16(9-10-18(17)22)23-20(25)15(4)24(30(5,27)28)19-11-13(2)7-8-14(19)3/h7-12,15H,6H2,1-5H3,(H,23,25)
InChIKeyKPDULBQPPCIQPH-UHFFFAOYSA-N
MW452.96 g/mol
LogP3.93
Rot. Bonds7

About ethyl 2-chloro-5-[2-(2,5-dimethyl-N-methylsulfonylanilino)propanoylamino]benzoate

ethyl 2-chloro-5-[2-(2,5-dimethyl-N-methylsulfonylanilino)propanoylamino]benzoate (PubChem CID 46770142) has the molecular formula C21H25ClN2O5S and a molecular weight of 452.96 g/mol. Its IUPAC name is ethyl 2-chloro-5-[2-(2,5-dimethyl-N-methylsulfonylanilino)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[2-(2,5-dimethyl-N-methylsulfonylanilino)propanoylamino]benzoate
PubChem CID46770142
Molecular FormulaC21H25ClN2O5S
Molecular Weight452.96 g/mol
Exact Mass452.12
IUPAC Nameethyl 2-chloro-5-[2-(2,5-dimethyl-N-methylsulfonylanilino)propanoylamino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)C(C)N(c2cc(C)ccc2C)S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C21H25ClN2O5S/c1-6-29-21(26)17-12-16(9-10-18(17)22)23-20(25)15(4)24(30(5,27)28)19-11-13(2)7-8-14(19)3/h7-12,15H,6H2,1-5H3,(H,23,25)
InChIKeyKPDULBQPPCIQPH-UHFFFAOYSA-N
XLogP3.93
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-5-[[(2S)-2-(3-chloro-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 99951414
N-(3-chloro-4-methylphenyl)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide
CID 132663881
ethyl 2-chloro-4-[[(2S)-2-(4-chloro-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 92684423
ethyl 2-chloro-5-[[(2S)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]benzoate
CID 92674559
ethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 30394112
ethyl 2-chloro-4-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 38004562
(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)propanamide
CID 124561203
N-(4-chlorophenyl)-2-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132660106
ethyl 2-chloro-5-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 30398314
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 133166814
ethyl 2-chloro-5-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate
CID 132656487

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[2-(2,5-dimethyl-N-methylsulfonylanilino)propanoylamino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[2-(2,5-dimethyl-N-methylsulfonylanilino)propanoylamino]benzoate (CID 46770142) is ethyl 2-chloro-5-[2-(2,5-dimethyl-N-methylsulfonylanilino)propanoylamino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[2-(2,5-dimethyl-N-methylsulfonylanilino)propanoylamino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[2-(2,5-dimethyl-N-methylsulfonylanilino)propanoylamino]benzoate is CCOC(=O)c1cc(NC(=O)C(C)N(c2cc(C)ccc2C)S(C)(=O)=O)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[2-(2,5-dimethyl-N-methylsulfonylanilino)propanoylamino]benzoate?
The InChIKey is KPDULBQPPCIQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O5S/c1-6-29-21(26)17-12-16(9-10-18(17)22)23-20(25)15(4)24(30(5,27)28)19-11-13(2)7-8-14(19)3/h7-12,15H,6H2,1-5H3,(H,23,25).
What are the key properties of ethyl 2-chloro-5-[2-(2,5-dimethyl-N-methylsulfonylanilino)propanoylamino]benzoate?
ethyl 2-chloro-5-[2-(2,5-dimethyl-N-methylsulfonylanilino)propanoylamino]benzoate has a molecular weight of 452.96 g/mol, XLogP of 3.93, 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-[2-(2,5-dimethyl-N-methylsulfonylanilino)propanoylamino]benzoate is sourced from PubChem (CID 46770142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).