[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate

C20H20ClFN2O6S — CID 4854301

IUPAC[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C20H20ClFN2O6S/c1-13-2-4-15(31(27,28)24-6-8-29-9-7-24)11-16(13)20(26)30-12-19(25)23-18-5-3-14(21)10-17(18)22/h2-5,10-11H,6-9,12H2,1H3,(H,23,25)
InChIKeyRIJGAVZYXFPKFF-UHFFFAOYSA-N
MW470.91 g/mol
LogP2.60
Rot. Bonds6

About [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 4854301) has the molecular formula C20H20ClFN2O6S and a molecular weight of 470.91 g/mol. Its IUPAC name is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
PubChem CID4854301
Molecular FormulaC20H20ClFN2O6S
Molecular Weight470.91 g/mol
Exact Mass470.07
IUPAC Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C20H20ClFN2O6S/c1-13-2-4-15(31(27,28)24-6-8-29-9-7-24)11-16(13)20(26)30-12-19(25)23-18-5-3-14(21)10-17(18)22/h2-5,10-11H,6-9,12H2,1H3,(H,23,25)
InChIKeyRIJGAVZYXFPKFF-UHFFFAOYSA-N
XLogP2.60
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.91
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-methoxy-2-oxoethyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 16568663
[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 4079305
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16521191
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2111334
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 55316003
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553858
[2-(ethylamino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 16530482
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 3259805
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 16533453
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 16528817
[2-(carbamoylamino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 4218282
[2-(4-bromoanilino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 2346749

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate (CID 4854301) is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is RIJGAVZYXFPKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O6S/c1-13-2-4-15(31(27,28)24-6-8-29-9-7-24)11-16(13)20(26)30-12-19(25)23-18-5-3-14(21)10-17(18)22/h2-5,10-11H,6-9,12H2,1H3,(H,23,25).
What are the key properties of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 470.91 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 4854301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).