[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate

C20H22ClFN2O6S — CID 30800459

IUPAC[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H22ClFN2O6S/c1-24(31(27,28)16-8-6-15(22)7-9-16)11-3-4-20(26)30-13-19(25)23-17-12-14(21)5-10-18(17)29-2/h5-10,12H,3-4,11,13H2,1-2H3,(H,23,25)
InChIKeyWFJHTUPGVYVAOA-UHFFFAOYSA-N
MW472.92 g/mol
LogP3.07
Rot. Bonds10

About [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate (PubChem CID 30800459) has the molecular formula C20H22ClFN2O6S and a molecular weight of 472.92 g/mol. Its IUPAC name is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate.

Molecular Properties

Compound Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
PubChem CID30800459
Molecular FormulaC20H22ClFN2O6S
Molecular Weight472.92 g/mol
Exact Mass472.09
IUPAC Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H22ClFN2O6S/c1-24(31(27,28)16-8-6-15(22)7-9-16)11-3-4-20(26)30-13-19(25)23-17-12-14(21)5-10-18(17)29-2/h5-10,12H,3-4,11,13H2,1-2H3,(H,23,25)
InChIKeyWFJHTUPGVYVAOA-UHFFFAOYSA-N
XLogP3.07
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.92
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate
CID 17261210
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-oxopentanoate
CID 8627342
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602596
[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 4792679
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate
CID 30800283
N-(5-chloro-2-methoxyphenyl)-2-[methyl-(4-propan-2-ylphenyl)sulfonylamino]acetamide
CID 26941979
2-[4-[benzyl(methyl)sulfamoyl]phenoxy]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 4531228
N-(2-chloro-4-fluorophenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 30854882
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-2-(4-fluorophenyl)sulfonyl-N-methylpropanamide
CID 55996549
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 1103809
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 4256696
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823508

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate (CID 30800459) is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate.
What is the SMILES notation for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The canonical SMILES for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate is COc1ccc(Cl)cc1NC(=O)COC(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
The InChIKey is WFJHTUPGVYVAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O6S/c1-24(31(27,28)16-8-6-15(22)7-9-16)11-3-4-20(26)30-13-19(25)23-17-12-14(21)5-10-18(17)29-2/h5-10,12H,3-4,11,13H2,1-2H3,(H,23,25).
What are the key properties of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate?
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate has a molecular weight of 472.92 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-[(4-fluorophenyl)sulfonyl-methylamino]butanoate is sourced from PubChem (CID 30800459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).