2-bromo-5-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzoic acid

C13H16BrNO5S — CID 102956749

IUPAC2-bromo-5-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzoic acid
SMILESCC1CCN(S(=O)(=O)c2ccc(Br)c(C(=O)O)c2)CC1O
InChIInChI=1S/C13H16BrNO5S/c1-8-4-5-15(7-12(8)16)21(19,20)9-2-3-11(14)10(6-9)13(17)18/h2-3,6,8,12,16H,4-5,7H2,1H3,(H,17,18)
InChIKeyZMLVJKJIWHPVJC-UHFFFAOYSA-N
MW378.24 g/mol
LogP1.54
Rot. Bonds3

About 2-bromo-5-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzoic acid

2-bromo-5-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzoic acid (PubChem CID 102956749) has the molecular formula C13H16BrNO5S and a molecular weight of 378.24 g/mol. Its IUPAC name is 2-bromo-5-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2-bromo-5-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzoic acid
PubChem CID102956749
Molecular FormulaC13H16BrNO5S
Molecular Weight378.24 g/mol
Exact Mass376.99
IUPAC Name2-bromo-5-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzoic acid
SMILESCC1CCN(S(=O)(=O)c2ccc(Br)c(C(=O)O)c2)CC1O
InChIInChI=1S/C13H16BrNO5S/c1-8-4-5-15(7-12(8)16)21(19,20)9-2-3-11(14)10(6-9)13(17)18/h2-3,6,8,12,16H,4-5,7H2,1H3,(H,17,18)
InChIKeyZMLVJKJIWHPVJC-UHFFFAOYSA-N
XLogP1.54
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 63164658
5-(4-aminopiperidin-1-yl)sulfonyl-2-bromobenzoic acid
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2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 796412
2-bromo-5-(3,5-diethylpiperidin-1-yl)sulfonylbenzoic acid
CID 20505851
2-ethyl-5-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylbenzoic acid
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1-[3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 103896772
2-bromo-5-morpholin-4-ylsulfonylbenzoic acid
CID 802146
1-[4-(aminomethyl)phenyl]sulfonyl-4-methylpiperidin-3-ol
CID 102956939
(3R)-1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 129368746
1-(3-bromo-4-chlorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 106546810
2-bromo-5-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid
CID 63606843
5-[(3S)-3-hydroxypiperidin-1-yl]sulfonyl-2-methoxybenzoic acid
CID 107216444

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 2-bromo-5-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzoic acid (CID 102956749) is 2-bromo-5-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 2-bromo-5-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 2-bromo-5-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzoic acid is CC1CCN(S(=O)(=O)c2ccc(Br)c(C(=O)O)c2)CC1O.
What is the InChIKey of 2-bromo-5-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzoic acid?
The InChIKey is ZMLVJKJIWHPVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO5S/c1-8-4-5-15(7-12(8)16)21(19,20)9-2-3-11(14)10(6-9)13(17)18/h2-3,6,8,12,16H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 2-bromo-5-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzoic acid?
2-bromo-5-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzoic acid has a molecular weight of 378.24 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 102956749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).