2-[4-(5-bromo-2-methylphenyl)sulfonylmorpholin-2-yl]acetic acid

C13H16BrNO5S — CID 66433224

IUPAC2-[4-(5-bromo-2-methylphenyl)sulfonylmorpholin-2-yl]acetic acid
SMILESCc1ccc(Br)cc1S(=O)(=O)N1CCOC(CC(=O)O)C1
InChIInChI=1S/C13H16BrNO5S/c1-9-2-3-10(14)6-12(9)21(18,19)15-4-5-20-11(8-15)7-13(16)17/h2-3,6,11H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyRTQBXWSNKHMCCF-UHFFFAOYSA-N
MW378.24 g/mol
LogP1.62
Rot. Bonds4

About 2-[4-(5-bromo-2-methylphenyl)sulfonylmorpholin-2-yl]acetic acid

2-[4-(5-bromo-2-methylphenyl)sulfonylmorpholin-2-yl]acetic acid (PubChem CID 66433224) has the molecular formula C13H16BrNO5S and a molecular weight of 378.24 g/mol. Its IUPAC name is 2-[4-(5-bromo-2-methylphenyl)sulfonylmorpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-bromo-2-methylphenyl)sulfonylmorpholin-2-yl]acetic acid
PubChem CID66433224
Molecular FormulaC13H16BrNO5S
Molecular Weight378.24 g/mol
Exact Mass376.99
IUPAC Name2-[4-(5-bromo-2-methylphenyl)sulfonylmorpholin-2-yl]acetic acid
SMILESCc1ccc(Br)cc1S(=O)(=O)N1CCOC(CC(=O)O)C1
InChIInChI=1S/C13H16BrNO5S/c1-9-2-3-10(14)6-12(9)21(18,19)15-4-5-20-11(8-15)7-13(16)17/h2-3,6,11H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyRTQBXWSNKHMCCF-UHFFFAOYSA-N
XLogP1.62
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 ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]acetic acid
CID 62689914
1-(5-bromo-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031826
2-[4-(5-bromo-2-methylbenzoyl)morpholin-2-yl]acetic acid
CID 66420781
2-[4-(3-bromo-4-chlorophenyl)sulfonylmorpholin-2-yl]acetic acid
CID 106605509
[4-(2,4-dibromophenyl)sulfonylmorpholin-2-yl]methanol
CID 81219809
2-[4-(3,4-difluorophenyl)sulfonylmorpholin-2-yl]acetic acid
CID 66433225
2-[4-(3-chloro-2-fluorophenyl)sulfonylmorpholin-2-yl]acetic acid
CID 66434008
1-(5-bromo-2-methylphenyl)sulfonylazepane
CID 876435
2-[4-(3-chlorophenyl)sulfonylmorpholin-2-yl]acetic acid
CID 66433238
2-[1-(5-bromo-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681732
1-(5-bromo-2-methylphenyl)sulfonyl-4-methylpiperidin-3-ol
CID 103896903
2-(chloromethyl)-4-(5-fluoro-2-methylphenyl)sulfonylmorpholine
CID 81211515

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-2-methylphenyl)sulfonylmorpholin-2-yl]acetic acid?
The IUPAC name of 2-[4-(5-bromo-2-methylphenyl)sulfonylmorpholin-2-yl]acetic acid (CID 66433224) is 2-[4-(5-bromo-2-methylphenyl)sulfonylmorpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(5-bromo-2-methylphenyl)sulfonylmorpholin-2-yl]acetic acid?
The canonical SMILES for 2-[4-(5-bromo-2-methylphenyl)sulfonylmorpholin-2-yl]acetic acid is Cc1ccc(Br)cc1S(=O)(=O)N1CCOC(CC(=O)O)C1.
What is the InChIKey of 2-[4-(5-bromo-2-methylphenyl)sulfonylmorpholin-2-yl]acetic acid?
The InChIKey is RTQBXWSNKHMCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO5S/c1-9-2-3-10(14)6-12(9)21(18,19)15-4-5-20-11(8-15)7-13(16)17/h2-3,6,11H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of 2-[4-(5-bromo-2-methylphenyl)sulfonylmorpholin-2-yl]acetic acid?
2-[4-(5-bromo-2-methylphenyl)sulfonylmorpholin-2-yl]acetic acid has a molecular weight of 378.24 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromo-2-methylphenyl)sulfonylmorpholin-2-yl]acetic acid is sourced from PubChem (CID 66433224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).