[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate

C19H18ClFN2O6S — CID 16517674

IUPAC[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
SMILESCN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)c1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C19H18ClFN2O6S/c1-23(10-17(24)22-13-5-3-12(21)4-6-13)18(25)11-29-19(26)15-9-14(30(2,27)28)7-8-16(15)20/h3-9H,10-11H2,1-2H3,(H,22,24)
InChIKeyUPXOYFXBBLYFPP-UHFFFAOYSA-N
MW456.88 g/mol
LogP2.14
Rot. Bonds7

About [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate

[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate (PubChem CID 16517674) has the molecular formula C19H18ClFN2O6S and a molecular weight of 456.88 g/mol. Its IUPAC name is [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
PubChem CID16517674
Molecular FormulaC19H18ClFN2O6S
Molecular Weight456.88 g/mol
Exact Mass456.06
IUPAC Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
SMILESCN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)c1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C19H18ClFN2O6S/c1-23(10-17(24)22-13-5-3-12(21)4-6-13)18(25)11-29-19(26)15-9-14(30(2,27)28)7-8-16(15)20/h3-9H,10-11H2,1-2H3,(H,22,24)
InChIKeyUPXOYFXBBLYFPP-UHFFFAOYSA-N
XLogP2.14
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.88
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7472400
[2-(4-fluoroanilino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 29142275
[2-(4-fluoroanilino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510257
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2487559
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 7749435
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 16528394
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7744614
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502558
2-O-[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7557811
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503248
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 2545502
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11925010

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate?
The IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate (CID 16517674) is [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate.
What is the SMILES notation for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate?
The canonical SMILES for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate is CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)c1cc(S(C)(=O)=O)ccc1Cl.
What is the InChIKey of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate?
The InChIKey is UPXOYFXBBLYFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O6S/c1-23(10-17(24)22-13-5-3-12(21)4-6-13)18(25)11-29-19(26)15-9-14(30(2,27)28)7-8-16(15)20/h3-9H,10-11H2,1-2H3,(H,22,24).
What are the key properties of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate?
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate has a molecular weight of 456.88 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate is sourced from PubChem (CID 16517674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).