2-bromo-5-(3-ethylmorpholin-4-yl)sulfonylbenzoic acid

C13H16BrNO5S — CID 43612960

IUPAC2-bromo-5-(3-ethylmorpholin-4-yl)sulfonylbenzoic acid
SMILESCCC1COCCN1S(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H16BrNO5S/c1-2-9-8-20-6-5-15(9)21(18,19)10-3-4-12(14)11(7-10)13(16)17/h3-4,7,9H,2,5-6,8H2,1H3,(H,16,17)
InChIKeyOLXYEGZLJZSWIM-UHFFFAOYSA-N
MW378.24 g/mol
LogP1.95
Rot. Bonds4

About 2-bromo-5-(3-ethylmorpholin-4-yl)sulfonylbenzoic acid

2-bromo-5-(3-ethylmorpholin-4-yl)sulfonylbenzoic acid (PubChem CID 43612960) has the molecular formula C13H16BrNO5S and a molecular weight of 378.24 g/mol. Its IUPAC name is 2-bromo-5-(3-ethylmorpholin-4-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2-bromo-5-(3-ethylmorpholin-4-yl)sulfonylbenzoic acid
PubChem CID43612960
Molecular FormulaC13H16BrNO5S
Molecular Weight378.24 g/mol
Exact Mass376.99
IUPAC Name2-bromo-5-(3-ethylmorpholin-4-yl)sulfonylbenzoic acid
SMILESCCC1COCCN1S(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H16BrNO5S/c1-2-9-8-20-6-5-15(9)21(18,19)10-3-4-12(14)11(7-10)13(16)17/h3-4,7,9H,2,5-6,8H2,1H3,(H,16,17)
InChIKeyOLXYEGZLJZSWIM-UHFFFAOYSA-N
XLogP1.95
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-ethylmorpholin-4-yl)sulfonylphenyl]acetic acid
CID 43612964
4-[4-(bromomethyl)phenyl]sulfonyl-3-ethylmorpholine
CID 65480190
2-bromo-5-morpholin-4-ylsulfonylbenzoic acid
CID 802146
3-(3-ethylmorpholin-4-yl)sulfonyl-2-methylbenzoic acid
CID 63743985
5-bromo-4-(3-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid
CID 43612982
3-[4-(3-ethylmorpholin-4-yl)sulfonylphenyl]prop-2-yn-1-ol
CID 60823840
1-[3-(3-ethylmorpholin-4-yl)sulfonylphenyl]propan-1-ol
CID 60874201
2-bromo-5-(3,5-diethylpiperidin-1-yl)sulfonylbenzoic acid
CID 20505851
4-[4-(2-chloroethyl)phenyl]sulfonyl-3-ethylmorpholine
CID 43662640
2-fluoro-4-[3-(2-methoxyethyl)morpholin-4-yl]sulfonylbenzoic acid
CID 146108667
3-ethyl-4-(1,2,3,4-tetrahydroquinolin-6-ylsulfonyl)morpholine
CID 43613589
4-(5-bromothiophen-2-yl)sulfonyl-3-ethylmorpholine
CID 61392339

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3-ethylmorpholin-4-yl)sulfonylbenzoic acid?
The IUPAC name of 2-bromo-5-(3-ethylmorpholin-4-yl)sulfonylbenzoic acid (CID 43612960) is 2-bromo-5-(3-ethylmorpholin-4-yl)sulfonylbenzoic acid.
What is the SMILES notation for 2-bromo-5-(3-ethylmorpholin-4-yl)sulfonylbenzoic acid?
The canonical SMILES for 2-bromo-5-(3-ethylmorpholin-4-yl)sulfonylbenzoic acid is CCC1COCCN1S(=O)(=O)c1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-(3-ethylmorpholin-4-yl)sulfonylbenzoic acid?
The InChIKey is OLXYEGZLJZSWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO5S/c1-2-9-8-20-6-5-15(9)21(18,19)10-3-4-12(14)11(7-10)13(16)17/h3-4,7,9H,2,5-6,8H2,1H3,(H,16,17).
What are the key properties of 2-bromo-5-(3-ethylmorpholin-4-yl)sulfonylbenzoic acid?
2-bromo-5-(3-ethylmorpholin-4-yl)sulfonylbenzoic acid has a molecular weight of 378.24 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3-ethylmorpholin-4-yl)sulfonylbenzoic acid is sourced from PubChem (CID 43612960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).