2-[1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]acetic acid

C14H18BrNO4S — CID 62689914

IUPAC2-[1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]acetic acid
SMILESCc1ccc(Br)cc1S(=O)(=O)N1CCCC(CC(=O)O)C1
InChIInChI=1S/C14H18BrNO4S/c1-10-4-5-12(15)8-13(10)21(19,20)16-6-2-3-11(9-16)7-14(17)18/h4-5,8,11H,2-3,6-7,9H2,1H3,(H,17,18)
InChIKeyMEPNGBKBZONAPN-UHFFFAOYSA-N
MW376.27 g/mol
LogP2.63
Rot. Bonds4

About 2-[1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]acetic acid

2-[1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]acetic acid (PubChem CID 62689914) has the molecular formula C14H18BrNO4S and a molecular weight of 376.27 g/mol. Its IUPAC name is 2-[1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]acetic acid
PubChem CID62689914
Molecular FormulaC14H18BrNO4S
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC Name2-[1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]acetic acid
SMILESCc1ccc(Br)cc1S(=O)(=O)N1CCCC(CC(=O)O)C1
InChIInChI=1S/C14H18BrNO4S/c1-10-4-5-12(15)8-13(10)21(19,20)16-6-2-3-11(9-16)7-14(17)18/h4-5,8,11H,2-3,6-7,9H2,1H3,(H,17,18)
InChIKeyMEPNGBKBZONAPN-UHFFFAOYSA-N
XLogP2.63
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(5-bromo-2-methylphenyl)sulfonylmorpholin-2-yl]acetic acid
CID 66433224
ethyl (3R)-1-(5-bromo-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 8777841
1-(5-bromo-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031826
(3S)-1-(5-bromo-2-methylphenyl)sulfonylpyrrolidin-3-amine
CID 94340271
(1S)-1-[(3S)-1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124678246
1-(5-bromo-2-methylphenyl)sulfonylazepane
CID 876435
1-(5-bromo-2-methylphenyl)sulfonyl-4-methylpiperidin-3-ol
CID 103896903
2-[[1-(2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120727081
2-[[1-(5-ethoxycarbonyl-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120726960
2-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-3-yl]-N-morpholin-4-ylacetamide
CID 69189183
2-[1-(5-bromo-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681732
1-(5-bromo-2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine
CID 113418445

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]acetic acid (CID 62689914) is 2-[1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]acetic acid is Cc1ccc(Br)cc1S(=O)(=O)N1CCCC(CC(=O)O)C1.
What is the InChIKey of 2-[1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]acetic acid?
The InChIKey is MEPNGBKBZONAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4S/c1-10-4-5-12(15)8-13(10)21(19,20)16-6-2-3-11(9-16)7-14(17)18/h4-5,8,11H,2-3,6-7,9H2,1H3,(H,17,18).
What are the key properties of 2-[1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]acetic acid?
2-[1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]acetic acid has a molecular weight of 376.27 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]acetic acid is sourced from PubChem (CID 62689914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).