1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid

C13H15Br2NO4S — CID 81320361

IUPAC1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1cc(Br)c(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1Br
InChIInChI=1S/C13H15Br2NO4S/c1-8-5-11(15)12(6-10(8)14)21(19,20)16-4-2-3-9(7-16)13(17)18/h5-6,9H,2-4,7H2,1H3,(H,17,18)
InChIKeyAVIGAKLLANWWKF-UHFFFAOYSA-N
MW441.14 g/mol
LogP3.01
Rot. Bonds3

About 1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid

1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 81320361) has the molecular formula C13H15Br2NO4S and a molecular weight of 441.14 g/mol. Its IUPAC name is 1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
PubChem CID81320361
Molecular FormulaC13H15Br2NO4S
Molecular Weight441.14 g/mol
Exact Mass438.91
IUPAC Name1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid
SMILESCc1cc(Br)c(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1Br
InChIInChI=1S/C13H15Br2NO4S/c1-8-5-11(15)12(6-10(8)14)21(19,20)16-4-2-3-9(7-16)13(17)18/h5-6,9H,2-4,7H2,1H3,(H,17,18)
InChIKeyAVIGAKLLANWWKF-UHFFFAOYSA-N
XLogP3.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.14
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-dibromophenyl)sulfonylpiperidine-3-carboxylic acid
CID 60824521
(3S)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 78923457
4-chloro-1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine
CID 81326731
1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 79988524
1-[1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 81320268
(3R)-1-(5-cyano-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81126966
4-(2,5-dibromo-4-methylphenyl)sulfonyl-2-methyl-1,4-oxazepane
CID 80708119
(3R)-1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 129368746
1-(5-bromo-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031826
1-(2,5-dibromophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030797
(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylic acid
CID 7026133
(3R)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylic acid
CID 7017717

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid (CID 81320361) is 1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid is Cc1cc(Br)c(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1Br.
What is the InChIKey of 1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is AVIGAKLLANWWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO4S/c1-8-5-11(15)12(6-10(8)14)21(19,20)16-4-2-3-9(7-16)13(17)18/h5-6,9H,2-4,7H2,1H3,(H,17,18).
What are the key properties of 1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid?
1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 441.14 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromo-4-methylphenyl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 81320361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).