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

C20H22ClFN2O5S — CID 92675030

IUPACethyl 2-chloro-5-[4-(4-fluoro-N-methylsulfonylanilino)butanoylamino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C20H22ClFN2O5S/c1-3-29-20(26)17-13-15(8-11-18(17)21)23-19(25)5-4-12-24(30(2,27)28)16-9-6-14(22)7-10-16/h6-11,13H,3-5,12H2,1-2H3,(H,23,25)
InChIKeyFQEWDNASGAHLPF-UHFFFAOYSA-N
MW456.92 g/mol
LogP3.84
Rot. Bonds9

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

ethyl 2-chloro-5-[4-(4-fluoro-N-methylsulfonylanilino)butanoylamino]benzoate (PubChem CID 92675030) has the molecular formula C20H22ClFN2O5S and a molecular weight of 456.92 g/mol. Its IUPAC name is ethyl 2-chloro-5-[4-(4-fluoro-N-methylsulfonylanilino)butanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[4-(4-fluoro-N-methylsulfonylanilino)butanoylamino]benzoate
PubChem CID92675030
Molecular FormulaC20H22ClFN2O5S
Molecular Weight456.92 g/mol
Exact Mass456.09
IUPAC Nameethyl 2-chloro-5-[4-(4-fluoro-N-methylsulfonylanilino)butanoylamino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C20H22ClFN2O5S/c1-3-29-20(26)17-13-15(8-11-18(17)21)23-19(25)5-4-12-24(30(2,27)28)16-9-6-14(22)7-10-16/h6-11,13H,3-5,12H2,1-2H3,(H,23,25)
InChIKeyFQEWDNASGAHLPF-UHFFFAOYSA-N
XLogP3.84
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.92
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-chloro-5-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 92684926
ethyl 2-chloro-5-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 28635600
ethyl 2-chloro-5-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 46764450
ethyl 2-chloro-4-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoylamino]benzoate
CID 100665397
N-(4-ethoxyphenyl)-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 21173441
4-(4-ethoxy-N-methylsulfonylanilino)-N-(4-fluorophenyl)butanamide
CID 53286936
ethyl 2-chloro-4-[4-(2-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate
CID 100769151
N-(3-chloro-4-fluorophenyl)-3-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 113143620
ethyl 2-chloro-5-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 99952351
ethyl 2-chloro-5-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]benzoate
CID 46778032
4-(4-chloro-N-methylsulfonylanilino)-N-(3-fluorophenyl)butanamide
CID 53285560
ethyl 2-chloro-5-[[4-[(4-methylphenyl)methyl-methylsulfonylamino]benzoyl]amino]benzoate
CID 92681248

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[4-(4-fluoro-N-methylsulfonylanilino)butanoylamino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[4-(4-fluoro-N-methylsulfonylanilino)butanoylamino]benzoate (CID 92675030) is ethyl 2-chloro-5-[4-(4-fluoro-N-methylsulfonylanilino)butanoylamino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[4-(4-fluoro-N-methylsulfonylanilino)butanoylamino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[4-(4-fluoro-N-methylsulfonylanilino)butanoylamino]benzoate is CCOC(=O)c1cc(NC(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[4-(4-fluoro-N-methylsulfonylanilino)butanoylamino]benzoate?
The InChIKey is FQEWDNASGAHLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O5S/c1-3-29-20(26)17-13-15(8-11-18(17)21)23-19(25)5-4-12-24(30(2,27)28)16-9-6-14(22)7-10-16/h6-11,13H,3-5,12H2,1-2H3,(H,23,25).
What are the key properties of ethyl 2-chloro-5-[4-(4-fluoro-N-methylsulfonylanilino)butanoylamino]benzoate?
ethyl 2-chloro-5-[4-(4-fluoro-N-methylsulfonylanilino)butanoylamino]benzoate has a molecular weight of 456.92 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[4-(4-fluoro-N-methylsulfonylanilino)butanoylamino]benzoate is sourced from PubChem (CID 92675030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).