[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

C18H14BrClFNO5S — CID 42976177

IUPAC[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)/C=C/c2cc(Br)ccc2F)c1
InChIInChI=1S/C18H14BrClFNO5S/c1-28(25,26)13-4-5-14(20)16(9-13)22-17(23)10-27-18(24)7-2-11-8-12(19)3-6-15(11)21/h2-9H,10H2,1H3,(H,22,23)/b7-2+
InChIKeySCIKNSUMKOXHJZ-FARCUNLSSA-N
MW490.73 g/mol
LogP3.84
Rot. Bonds6

About [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (PubChem CID 42976177) has the molecular formula C18H14BrClFNO5S and a molecular weight of 490.73 g/mol. Its IUPAC name is [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
PubChem CID42976177
Molecular FormulaC18H14BrClFNO5S
Molecular Weight490.73 g/mol
Exact Mass488.94
IUPAC Name[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)/C=C/c2cc(Br)ccc2F)c1
InChIInChI=1S/C18H14BrClFNO5S/c1-28(25,26)13-4-5-14(20)16(9-13)22-17(23)10-27-18(24)7-2-11-8-12(19)3-6-15(11)21/h2-9H,10H2,1H3,(H,22,23)/b7-2+
InChIKeySCIKNSUMKOXHJZ-FARCUNLSSA-N
XLogP3.84
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.73
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 7650697
2-(3-chloro-4-fluorophenoxy)-N-(2-chloro-5-methylsulfonylphenyl)acetamide
CID 7432976
trans-[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7778004
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503052
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 55469141
[2-(3-methylsulfonylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8973305
N-(2-chloro-5-methylsulfonylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115950284
[2-(2-chlorophenyl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 7486605
[2-(2-fluoroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503213
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871878
3-(2-chloro-5-methylsulfonylanilino)-3-oxopropanoic acid
CID 62232235
2-bromo-N-(2-chloro-5-methylsulfonylphenyl)acetamide
CID 60651950

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (CID 42976177) is [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)/C=C/c2cc(Br)ccc2F)c1.
What is the InChIKey of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The InChIKey is SCIKNSUMKOXHJZ-FARCUNLSSA-N. The full InChI is InChI=1S/C18H14BrClFNO5S/c1-28(25,26)13-4-5-14(20)16(9-13)22-17(23)10-27-18(24)7-2-11-8-12(19)3-6-15(11)21/h2-9H,10H2,1H3,(H,22,23)/b7-2+.
What are the key properties of [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate has a molecular weight of 490.73 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 42976177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).