ethyl 3-chloro-4-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate

C21H24Cl2N2O5S — CID 92681761

IUPACethyl 3-chloro-4-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C21H24Cl2N2O5S/c1-4-30-21(27)15-8-10-18(17(23)12-15)24-20(26)6-5-11-25(31(3,28)29)19-13-16(22)9-7-14(19)2/h7-10,12-13H,4-6,11H2,1-3H3,(H,24,26)
InChIKeyCBFKGWOUMUHHOS-UHFFFAOYSA-N
MW487.41 g/mol
LogP4.66
Rot. Bonds9

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

ethyl 3-chloro-4-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate (PubChem CID 92681761) has the molecular formula C21H24Cl2N2O5S and a molecular weight of 487.41 g/mol. Its IUPAC name is ethyl 3-chloro-4-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-chloro-4-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
PubChem CID92681761
Molecular FormulaC21H24Cl2N2O5S
Molecular Weight487.41 g/mol
Exact Mass486.08
IUPAC Nameethyl 3-chloro-4-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C21H24Cl2N2O5S/c1-4-30-21(27)15-8-10-18(17(23)12-15)24-20(26)6-5-11-25(31(3,28)29)19-13-16(22)9-7-14(19)2/h7-10,12-13H,4-6,11H2,1-3H3,(H,24,26)
InChIKeyCBFKGWOUMUHHOS-UHFFFAOYSA-N
XLogP4.66
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.41
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-chloro-4-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 43909074
ethyl 4-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoylamino]benzoate
CID 21368330
ethyl 4-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoylamino]-3-methylbenzoate
CID 100749655
ethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 30394112
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-ethylsulfanylphenyl)butanamide
CID 43909078
N-tert-butyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide
CID 53280894
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(3-methylphenyl)butanamide
CID 53281001
4-(2,5-dichloro-N-methylsulfonylanilino)-N-(2-ethylphenyl)butanamide
CID 21366899
ethyl 4-[[3-(2,4-dichloroanilino)-3-oxopropyl]amino]benzoate
CID 109042450
N-(4-chloro-2-methylphenyl)-3-(2-methyl-N-methylsulfonylanilino)propanamide
CID 113141688
ethyl 3-chloro-4-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)propanoylamino]benzoate
CID 132617914
ethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 99949263

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-4-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate?
The IUPAC name of ethyl 3-chloro-4-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate (CID 92681761) is ethyl 3-chloro-4-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate.
What is the SMILES notation for ethyl 3-chloro-4-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate?
The canonical SMILES for ethyl 3-chloro-4-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)c(Cl)c1.
What is the InChIKey of ethyl 3-chloro-4-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate?
The InChIKey is CBFKGWOUMUHHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O5S/c1-4-30-21(27)15-8-10-18(17(23)12-15)24-20(26)6-5-11-25(31(3,28)29)19-13-16(22)9-7-14(19)2/h7-10,12-13H,4-6,11H2,1-3H3,(H,24,26).
What are the key properties of ethyl 3-chloro-4-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate?
ethyl 3-chloro-4-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate has a molecular weight of 487.41 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-4-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate is sourced from PubChem (CID 92681761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).