2-bromo-5-morpholin-4-ylsulfonylbenzoic acid

C11H12BrNO5S — CID 802146

IUPAC2-bromo-5-morpholin-4-ylsulfonylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Br
InChIInChI=1S/C11H12BrNO5S/c12-10-2-1-8(7-9(10)11(14)15)19(16,17)13-3-5-18-6-4-13/h1-2,7H,3-6H2,(H,14,15)
InChIKeyWCERGBCHKURJQN-UHFFFAOYSA-N
MW350.19 g/mol
LogP1.17
Rot. Bonds3

About 2-bromo-5-morpholin-4-ylsulfonylbenzoic acid

2-bromo-5-morpholin-4-ylsulfonylbenzoic acid (PubChem CID 802146) has the molecular formula C11H12BrNO5S and a molecular weight of 350.19 g/mol. Its IUPAC name is 2-bromo-5-morpholin-4-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-bromo-5-morpholin-4-ylsulfonylbenzoic acid
PubChem CID802146
Molecular FormulaC11H12BrNO5S
Molecular Weight350.19 g/mol
Exact Mass348.96
IUPAC Name2-bromo-5-morpholin-4-ylsulfonylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Br
InChIInChI=1S/C11H12BrNO5S/c12-10-2-1-8(7-9(10)11(14)15)19(16,17)13-3-5-18-6-4-13/h1-2,7H,3-6H2,(H,14,15)
InChIKeyWCERGBCHKURJQN-UHFFFAOYSA-N
XLogP1.17
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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(2-amino-2-oxoethyl) 2-bromo-5-morpholin-4-ylsulfonylbenzoate
CID 7803565
2-bromo-5-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid
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5-(4-aminopiperidin-1-yl)sulfonyl-2-bromobenzoic acid
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2-(methylamino)-5-morpholin-4-ylsulfonylbenzoic acid
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2-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)benzoic acid
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2-bromo-4-morpholin-4-ylsulfonylaniline
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2-bromo-5-(3-ethylmorpholin-4-yl)sulfonylbenzoic acid
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4-bromo-3-morpholin-4-ylsulfonylbenzoate
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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-morpholin-4-ylsulfonylbenzoic acid?
The IUPAC name of 2-bromo-5-morpholin-4-ylsulfonylbenzoic acid (CID 802146) is 2-bromo-5-morpholin-4-ylsulfonylbenzoic acid.
What is the SMILES notation for 2-bromo-5-morpholin-4-ylsulfonylbenzoic acid?
The canonical SMILES for 2-bromo-5-morpholin-4-ylsulfonylbenzoic acid is O=C(O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Br.
What is the InChIKey of 2-bromo-5-morpholin-4-ylsulfonylbenzoic acid?
The InChIKey is WCERGBCHKURJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO5S/c12-10-2-1-8(7-9(10)11(14)15)19(16,17)13-3-5-18-6-4-13/h1-2,7H,3-6H2,(H,14,15).
What are the key properties of 2-bromo-5-morpholin-4-ylsulfonylbenzoic acid?
2-bromo-5-morpholin-4-ylsulfonylbenzoic acid has a molecular weight of 350.19 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-morpholin-4-ylsulfonylbenzoic acid is sourced from PubChem (CID 802146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).