[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate

C20H20ClFN2O6S — CID 55316003

IUPAC[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2F)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H20ClFN2O6S/c1-13-2-3-14(10-18(13)31(27,28)24-6-8-29-9-7-24)20(26)30-12-19(25)23-17-11-15(21)4-5-16(17)22/h2-5,10-11H,6-9,12H2,1H3,(H,23,25)
InChIKeyZDBPRXLFAKYDOO-UHFFFAOYSA-N
MW470.91 g/mol
LogP2.60
Rot. Bonds6

About [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate

[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 55316003) has the molecular formula C20H20ClFN2O6S and a molecular weight of 470.91 g/mol. Its IUPAC name is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
PubChem CID55316003
Molecular FormulaC20H20ClFN2O6S
Molecular Weight470.91 g/mol
Exact Mass470.07
IUPAC Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2F)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H20ClFN2O6S/c1-13-2-3-14(10-18(13)31(27,28)24-6-8-29-9-7-24)20(26)30-12-19(25)23-17-11-15(21)4-5-16(17)22/h2-5,10-11H,6-9,12H2,1H3,(H,23,25)
InChIKeyZDBPRXLFAKYDOO-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-(5-chloro-2-methylanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2111334
[2-(2,3-dichloroanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 55313620
(2-methoxy-2-oxoethyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16568664
[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 3421483
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2464166
(2-anilino-2-oxoethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 55313339
1-O-methyl 4-O-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 41447276
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 23966304
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521432
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 4854301
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 42962810
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521438

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate (CID 55316003) is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2F)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is ZDBPRXLFAKYDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O6S/c1-13-2-3-14(10-18(13)31(27,28)24-6-8-29-9-7-24)20(26)30-12-19(25)23-17-11-15(21)4-5-16(17)22/h2-5,10-11H,6-9,12H2,1H3,(H,23,25).
What are the key properties of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methyl-3-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-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 55316003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).