(2-amino-2-oxoethyl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate

C13H15BrN2O6S — CID 7803565

IUPAC(2-amino-2-oxoethyl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate
SMILESNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Br
InChIInChI=1S/C13H15BrN2O6S/c14-11-2-1-9(7-10(11)13(18)22-8-12(15)17)23(19,20)16-3-5-21-6-4-16/h1-2,7H,3-6,8H2,(H2,15,17)
InChIKeyHHJMLFOZGRYGLU-UHFFFAOYSA-N
MW407.24 g/mol
LogP0.11
Rot. Bonds5

About (2-amino-2-oxoethyl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate

(2-amino-2-oxoethyl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 7803565) has the molecular formula C13H15BrN2O6S and a molecular weight of 407.24 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate
PubChem CID7803565
Molecular FormulaC13H15BrN2O6S
Molecular Weight407.24 g/mol
Exact Mass405.98
IUPAC Name(2-amino-2-oxoethyl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate
SMILESNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Br
InChIInChI=1S/C13H15BrN2O6S/c14-11-2-1-9(7-10(11)13(18)22-8-12(15)17)23(19,20)16-3-5-21-6-4-16/h1-2,7H,3-6,8H2,(H2,15,17)
InChIKeyHHJMLFOZGRYGLU-UHFFFAOYSA-N
XLogP0.11
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.24
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-bromo-5-morpholin-4-ylsulfonylbenzoic acid
CID 802146
(2-methoxy-2-oxoethyl) 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 16568663
[2-(carbamoylamino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 4218282
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16521191
[2-(4-bromoanilino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 2346749
ethyl 4-[(2-bromo-5-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
CID 26253160
(2-amino-2-oxoethyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 7667130
2-bromo-5-morpholin-4-ylsulfonylaniline
CID 115328547
phenacyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 2346722
(4-bromophenyl)methyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2715867
(2-morpholin-4-yl-2-oxoethyl) 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
CID 23798235
(2-oxo-2-pyrrolidin-1-ylethyl) 2-methoxy-5-morpholin-4-ylsulfonylbenzoate
CID 8543760

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of (2-amino-2-oxoethyl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate (CID 7803565) is (2-amino-2-oxoethyl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for (2-amino-2-oxoethyl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate is NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Br.
What is the InChIKey of (2-amino-2-oxoethyl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is HHJMLFOZGRYGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O6S/c14-11-2-1-9(7-10(11)13(18)22-8-12(15)17)23(19,20)16-3-5-21-6-4-16/h1-2,7H,3-6,8H2,(H2,15,17).
What are the key properties of (2-amino-2-oxoethyl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate?
(2-amino-2-oxoethyl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 407.24 g/mol, XLogP of 0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 7803565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).