4-bromo-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid

C12H14BrNO5S — CID 43429186

IUPAC4-bromo-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid
SMILESCC1COCCN1S(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C12H14BrNO5S/c1-8-7-19-5-4-14(8)20(17,18)11-6-9(12(15)16)2-3-10(11)13/h2-3,6,8H,4-5,7H2,1H3,(H,15,16)
InChIKeySLQFGFBTMKSINF-UHFFFAOYSA-N
MW364.22 g/mol
LogP1.56
Rot. Bonds3

About 4-bromo-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid

4-bromo-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid (PubChem CID 43429186) has the molecular formula C12H14BrNO5S and a molecular weight of 364.22 g/mol. Its IUPAC name is 4-bromo-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name4-bromo-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid
PubChem CID43429186
Molecular FormulaC12H14BrNO5S
Molecular Weight364.22 g/mol
Exact Mass362.98
IUPAC Name4-bromo-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid
SMILESCC1COCCN1S(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C12H14BrNO5S/c1-8-7-19-5-4-14(8)20(17,18)11-6-9(12(15)16)2-3-10(11)13/h2-3,6,8H,4-5,7H2,1H3,(H,15,16)
InChIKeySLQFGFBTMKSINF-UHFFFAOYSA-N
XLogP1.56
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid
CID 43542006
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4-bromo-3-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid
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3-bromo-4-[(3R)-3-methylmorpholin-4-yl]sulfonylaniline
CID 93111095
4-amino-2-[(3R)-3-methylmorpholin-4-yl]sulfonylbenzoic acid
CID 106773819
4-bromo-3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid
CID 63606842
4-bromo-3-methyl-N-[4-(3-methylmorpholin-4-yl)sulfonylphenyl]benzamide
CID 155180653
2,6-dichloro-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid
CID 43429187
3,5-dibromo-4-[(3R)-3-methylmorpholin-4-yl]sulfonylaniline
CID 106773824
5-[(3R)-3-methylmorpholin-4-yl]sulfonylfuran-2-carboxylic acid
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4-bromo-3-(oxolan-3-ylsulfamoyl)benzoic acid
CID 80716502
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CID 60921127

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid?
The IUPAC name of 4-bromo-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid (CID 43429186) is 4-bromo-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid.
What is the SMILES notation for 4-bromo-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid?
The canonical SMILES for 4-bromo-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid is CC1COCCN1S(=O)(=O)c1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid?
The InChIKey is SLQFGFBTMKSINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO5S/c1-8-7-19-5-4-14(8)20(17,18)11-6-9(12(15)16)2-3-10(11)13/h2-3,6,8H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 4-bromo-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid?
4-bromo-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid has a molecular weight of 364.22 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(3-methylmorpholin-4-yl)sulfonylbenzoic acid is sourced from PubChem (CID 43429186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).