ethyl 4-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoylamino]benzoate

C20H22Cl2N2O5S — CID 21368330

IUPACethyl 4-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C20H22Cl2N2O5S/c1-3-29-20(26)14-6-9-16(10-7-14)23-19(25)5-4-12-24(30(2,27)28)18-13-15(21)8-11-17(18)22/h6-11,13H,3-5,12H2,1-2H3,(H,23,25)
InChIKeyQLPTYSNVTILBMB-UHFFFAOYSA-N
MW473.38 g/mol
LogP4.36
Rot. Bonds9

About ethyl 4-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoylamino]benzoate

ethyl 4-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoylamino]benzoate (PubChem CID 21368330) has the molecular formula C20H22Cl2N2O5S and a molecular weight of 473.38 g/mol. Its IUPAC name is ethyl 4-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoylamino]benzoate
PubChem CID21368330
Molecular FormulaC20H22Cl2N2O5S
Molecular Weight473.38 g/mol
Exact Mass472.06
IUPAC Nameethyl 4-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C20H22Cl2N2O5S/c1-3-29-20(26)14-6-9-16(10-7-14)23-19(25)5-4-12-24(30(2,27)28)18-13-15(21)8-11-17(18)22/h6-11,13H,3-5,12H2,1-2H3,(H,23,25)
InChIKeyQLPTYSNVTILBMB-UHFFFAOYSA-N
XLogP4.36
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-chloro-4-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 92681761
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 21366977
ethyl 2-chloro-4-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 43908719
4-(2,5-dichloro-N-methylsulfonylanilino)-N-propylbutanamide
CID 21367329
4-(2,5-dichloro-N-methylsulfonylanilino)-N-(2-ethylphenyl)butanamide
CID 21366899
4-(2,5-dichloro-N-methylsulfonylanilino)-N-(2-methylpropyl)butanamide
CID 21366810
ethyl 2-chloro-5-[4-(4-fluoro-N-methylsulfonylanilino)butanoylamino]benzoate
CID 92675030
ethyl 2-chloro-5-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 92684926
ethyl 2-chloro-4-[4-(2-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate
CID 100769151
ethyl 4-(3-methylsulfonylpropanoylamino)benzoate
CID 43423779
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-methylphenyl)butanamide
CID 53281001
N-[2-(2,5-dichloro-N-methylsulfonylanilino)ethyl]pentanamide
CID 113071973

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoylamino]benzoate?
The IUPAC name of ethyl 4-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoylamino]benzoate (CID 21368330) is ethyl 4-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoylamino]benzoate?
The canonical SMILES for ethyl 4-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1.
What is the InChIKey of ethyl 4-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoylamino]benzoate?
The InChIKey is QLPTYSNVTILBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O5S/c1-3-29-20(26)14-6-9-16(10-7-14)23-19(25)5-4-12-24(30(2,27)28)18-13-15(21)8-11-17(18)22/h6-11,13H,3-5,12H2,1-2H3,(H,23,25).
What are the key properties of ethyl 4-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoylamino]benzoate?
ethyl 4-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoylamino]benzoate has a molecular weight of 473.38 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoylamino]benzoate is sourced from PubChem (CID 21368330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).