ethyl 4-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoylamino]-3-methylbenzoate

C21H24F2N2O5S — CID 100749655

IUPACethyl 4-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoylamino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C21H24F2N2O5S/c1-4-30-21(27)15-7-10-19(14(2)12-15)24-20(26)6-5-11-25(31(3,28)29)16-8-9-17(22)18(23)13-16/h7-10,12-13H,4-6,11H2,1-3H3,(H,24,26)
InChIKeyUSHLVJCLRAVGIY-UHFFFAOYSA-N
MW454.50 g/mol
LogP3.63
Rot. Bonds9

About ethyl 4-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoylamino]-3-methylbenzoate

ethyl 4-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoylamino]-3-methylbenzoate (PubChem CID 100749655) has the molecular formula C21H24F2N2O5S and a molecular weight of 454.50 g/mol. Its IUPAC name is ethyl 4-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoylamino]-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoylamino]-3-methylbenzoate
PubChem CID100749655
Molecular FormulaC21H24F2N2O5S
Molecular Weight454.50 g/mol
Exact Mass454.14
IUPAC Nameethyl 4-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoylamino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C21H24F2N2O5S/c1-4-30-21(27)15-7-10-19(14(2)12-15)24-20(26)6-5-11-25(31(3,28)29)16-8-9-17(22)18(23)13-16/h7-10,12-13H,4-6,11H2,1-3H3,(H,24,26)
InChIKeyUSHLVJCLRAVGIY-UHFFFAOYSA-N
XLogP3.63
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.63
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
4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)butanamide
CID 53287780
ethyl 3-chloro-4-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 92681761
4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-ethoxyphenyl)butanamide
CID 53287913
4-(3,4-difluoro-N-methylsulfonylanilino)-N-phenylbutanamide
CID 53287713
N-(4-chloro-2,5-dimethoxyphenyl)-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
CID 100531525
4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2-phenoxyphenyl)butanamide
CID 100582106
methyl 4-methyl-3-[4-(4-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 9180012
N-(5-chloro-2-methylphenyl)-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 21173354
ethyl 4-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoylamino]benzoate
CID 21368330
ethyl 4-[3-(4-fluorophenyl)propanoylamino]-3-methylbenzoate
CID 100648056
ethyl 2-chloro-5-[4-(4-fluoro-N-methylsulfonylanilino)butanoylamino]benzoate
CID 92675030

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoylamino]-3-methylbenzoate?
The IUPAC name of ethyl 4-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoylamino]-3-methylbenzoate (CID 100749655) is ethyl 4-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoylamino]-3-methylbenzoate.
What is the SMILES notation for ethyl 4-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoylamino]-3-methylbenzoate?
The canonical SMILES for ethyl 4-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoylamino]-3-methylbenzoate is CCOC(=O)c1ccc(NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)c(C)c1.
What is the InChIKey of ethyl 4-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoylamino]-3-methylbenzoate?
The InChIKey is USHLVJCLRAVGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O5S/c1-4-30-21(27)15-7-10-19(14(2)12-15)24-20(26)6-5-11-25(31(3,28)29)16-8-9-17(22)18(23)13-16/h7-10,12-13H,4-6,11H2,1-3H3,(H,24,26).
What are the key properties of ethyl 4-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoylamino]-3-methylbenzoate?
ethyl 4-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoylamino]-3-methylbenzoate has a molecular weight of 454.50 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoylamino]-3-methylbenzoate is sourced from PubChem (CID 100749655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).