[2-(4-carbamoylanilino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate

C20H20BrN3O7S — CID 2353494

IUPAC[2-(4-carbamoylanilino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
SMILESNC(=O)c1ccc(NC(=O)COC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C20H20BrN3O7S/c21-16-6-3-14(11-17(16)32(28,29)24-7-9-30-10-8-24)20(27)31-12-18(25)23-15-4-1-13(2-5-15)19(22)26/h1-6,11H,7-10,12H2,(H2,22,26)(H,23,25)
InChIKeyFJIQFSUNBMUZDS-UHFFFAOYSA-N
MW526.37 g/mol
LogP1.36
Rot. Bonds7

About [2-(4-carbamoylanilino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate

[2-(4-carbamoylanilino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 2353494) has the molecular formula C20H20BrN3O7S and a molecular weight of 526.37 g/mol. Its IUPAC name is [2-(4-carbamoylanilino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-carbamoylanilino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
PubChem CID2353494
Molecular FormulaC20H20BrN3O7S
Molecular Weight526.37 g/mol
Exact Mass525.02
IUPAC Name[2-(4-carbamoylanilino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate
SMILESNC(=O)c1ccc(NC(=O)COC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C20H20BrN3O7S/c21-16-6-3-14(11-17(16)32(28,29)24-7-9-30-10-8-24)20(27)31-12-18(25)23-15-4-1-13(2-5-15)19(22)26/h1-6,11H,7-10,12H2,(H2,22,26)(H,23,25)
InChIKeyFJIQFSUNBMUZDS-UHFFFAOYSA-N
XLogP1.36
TPSA145.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.37
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-Bromo-N-(4-methoxy-phenyl)-3-(morpholine-4-sulfonyl)-benzamide
CID 1356215
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 4-(dimethylamino)benzoate
CID 2102825
[2-Oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(methylsulfamoyl)benzoate
CID 2129018
(2-amino-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2485036
[2-[Benzyl(methyl)amino]-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2538579
(2-Anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 2545206
[2-(3-Bromoanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553780
[2-(5-Morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-bromobenzoate
CID 3533798
Methyl 4-[[2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzoate
CID 3567087
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] benzoate
CID 3590788
[2-(4-Methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-fluorobenzoate
CID 4802286
[2-Oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2,6-difluorobenzoate
CID 4802837

Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate (CID 2353494) is [2-(4-carbamoylanilino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(4-carbamoylanilino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(4-carbamoylanilino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate is NC(=O)c1ccc(NC(=O)COC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)cc1.
What is the InChIKey of [2-(4-carbamoylanilino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is FJIQFSUNBMUZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O7S/c21-16-6-3-14(11-17(16)32(28,29)24-7-9-30-10-8-24)20(27)31-12-18(25)23-15-4-1-13(2-5-15)19(22)26/h1-6,11H,7-10,12H2,(H2,22,26)(H,23,25).
What are the key properties of [2-(4-carbamoylanilino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate?
[2-(4-carbamoylanilino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 526.37 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylanilino)-2-oxoethyl] 4-bromo-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2353494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).