[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate

C19H20BrN3O6S — CID 4577383

IUPAC[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cncc(Br)c1
InChIInChI=1S/C19H20BrN3O6S/c1-13-2-3-16(30(26,27)23-4-6-28-7-5-23)9-17(13)22-18(24)12-29-19(25)14-8-15(20)11-21-10-14/h2-3,8-11H,4-7,12H2,1H3,(H,22,24)
InChIKeyOJCRFXOFMUQBEA-UHFFFAOYSA-N
MW498.36 g/mol
LogP1.97
Rot. Bonds6

About [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate

[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate (PubChem CID 4577383) has the molecular formula C19H20BrN3O6S and a molecular weight of 498.36 g/mol. Its IUPAC name is [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
PubChem CID4577383
Molecular FormulaC19H20BrN3O6S
Molecular Weight498.36 g/mol
Exact Mass497.03
IUPAC Name[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cncc(Br)c1
InChIInChI=1S/C19H20BrN3O6S/c1-13-2-3-16(30(26,27)23-4-6-28-7-5-23)9-17(13)22-18(24)12-29-19(25)14-8-15(20)11-21-10-14/h2-3,8-11H,4-7,12H2,1H3,(H,22,24)
InChIKeyOJCRFXOFMUQBEA-UHFFFAOYSA-N
XLogP1.97
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate (CID 4577383) is [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1cncc(Br)c1.
What is the InChIKey of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is OJCRFXOFMUQBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O6S/c1-13-2-3-16(30(26,27)23-4-6-28-7-5-23)9-17(13)22-18(24)12-29-19(25)14-8-15(20)11-21-10-14/h2-3,8-11H,4-7,12H2,1H3,(H,22,24).
What are the key properties of [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate?
[2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 498.36 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 4577383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).