[2-(4-bromoanilino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

C19H18BrFN2O6S — CID 2346749

IUPAC[2-(4-bromoanilino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)Nc1ccc(Br)cc1
InChIInChI=1S/C19H18BrFN2O6S/c20-13-1-3-14(4-2-13)22-18(24)12-29-19(25)16-11-15(5-6-17(16)21)30(26,27)23-7-9-28-10-8-23/h1-6,11H,7-10,12H2,(H,22,24)
InChIKeyHAYYFMCZCYSRLS-UHFFFAOYSA-N
MW501.33 g/mol
LogP2.40
Rot. Bonds6

About [2-(4-bromoanilino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

[2-(4-bromoanilino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 2346749) has the molecular formula C19H18BrFN2O6S and a molecular weight of 501.33 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID2346749
Molecular FormulaC19H18BrFN2O6S
Molecular Weight501.33 g/mol
Exact Mass500.01
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)Nc1ccc(Br)cc1
InChIInChI=1S/C19H18BrFN2O6S/c20-13-1-3-14(4-2-13)22-18(24)12-29-19(25)16-11-15(5-6-17(16)21)30(26,27)23-7-9-28-10-8-23/h1-6,11H,7-10,12H2,(H,22,24)
InChIKeyHAYYFMCZCYSRLS-UHFFFAOYSA-N
XLogP2.40
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 4218282
[2-(ethylamino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 16530482
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
CID 3970101
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16521191
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 23855200
phenacyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 2346722
N'-(4-bromobenzoyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzohydrazide
CID 24640878
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 3893462
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 4854301
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8966286
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 41070596
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 46790623

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (CID 2346749) is [2-(4-bromoanilino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)Nc1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is HAYYFMCZCYSRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN2O6S/c20-13-1-3-14(4-2-13)22-18(24)12-29-19(25)16-11-15(5-6-17(16)21)30(26,27)23-7-9-28-10-8-23/h1-6,11H,7-10,12H2,(H,22,24).
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
[2-(4-bromoanilino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 501.33 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2346749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).