[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate

C19H18ClFN2O5S — CID 71954271

IUPAC[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate
SMILESCc1ccc(C=CS(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C19H18ClFN2O5S/c1-13-2-4-14(5-3-13)8-9-29(26,27)22-11-19(25)28-12-18(24)23-17-7-6-15(21)10-16(17)20/h2-10,22H,11-12H2,1H3,(H,23,24)
InChIKeyGPQLMNGRWWAMDL-UHFFFAOYSA-N
MW440.88 g/mol
LogP2.86
Rot. Bonds8

About [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate (PubChem CID 71954271) has the molecular formula C19H18ClFN2O5S and a molecular weight of 440.88 g/mol. Its IUPAC name is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate.

Molecular Properties

Compound Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate
PubChem CID71954271
Molecular FormulaC19H18ClFN2O5S
Molecular Weight440.88 g/mol
Exact Mass440.06
IUPAC Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate
SMILESCc1ccc(C=CS(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C19H18ClFN2O5S/c1-13-2-4-14(5-3-13)8-9-29(26,27)22-11-19(25)28-12-18(24)23-17-7-6-15(21)10-16(17)20/h2-10,22H,11-12H2,1H3,(H,23,24)
InChIKeyGPQLMNGRWWAMDL-UHFFFAOYSA-N
XLogP2.86
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.88
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 18276091
[2-(2-acetylanilino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 18281560
[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 42460546
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate
CID 71954285
2-chloroprop-2-enyl 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 27278992
N-(4-acetamido-3-chlorophenyl)-2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetamide
CID 41296798
(E)-N-(2-chloro-4-fluorophenyl)-2-(4-methylphenyl)ethenesulfonamide
CID 60533207
[2-(2-methylanilino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 7826957
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 6217866
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate
CID 4847149
phenacyl 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate
CID 71954263
N-(3-fluorophenyl)-2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetamide
CID 26579069

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate?
The IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate (CID 71954271) is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate.
What is the SMILES notation for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate?
The canonical SMILES for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate is Cc1ccc(C=CS(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(F)cc2Cl)cc1.
What is the InChIKey of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate?
The InChIKey is GPQLMNGRWWAMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O5S/c1-13-2-4-14(5-3-13)8-9-29(26,27)22-11-19(25)28-12-18(24)23-17-7-6-15(21)10-16(17)20/h2-10,22H,11-12H2,1H3,(H,23,24).
What are the key properties of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate?
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate has a molecular weight of 440.88 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate is sourced from PubChem (CID 71954271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).