1-(2-bromo-4-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid

C14H18BrNO4S — CID 122083324

IUPAC1-(2-bromo-4-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CC(C(=O)O)CCC2C)c(Br)c1
InChIInChI=1S/C14H18BrNO4S/c1-9-3-6-13(12(15)7-9)21(19,20)16-8-11(14(17)18)5-4-10(16)2/h3,6-7,10-11H,4-5,8H2,1-2H3,(H,17,18)
InChIKeyPYZLGQULQLJWQC-UHFFFAOYSA-N
MW376.27 g/mol
LogP2.63
Rot. Bonds3

About 1-(2-bromo-4-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid

1-(2-bromo-4-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid (PubChem CID 122083324) has the molecular formula C14H18BrNO4S and a molecular weight of 376.27 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
PubChem CID122083324
Molecular FormulaC14H18BrNO4S
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC Name1-(2-bromo-4-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CC(C(=O)O)CCC2C)c(Br)c1
InChIInChI=1S/C14H18BrNO4S/c1-9-3-6-13(12(15)7-9)21(19,20)16-8-11(14(17)18)5-4-10(16)2/h3,6-7,10-11H,4-5,8H2,1-2H3,(H,17,18)
InChIKeyPYZLGQULQLJWQC-UHFFFAOYSA-N
XLogP2.63
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

1-(2-chloro-5-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104414
6-methyl-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122083292
1-(5-chloro-2-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104589
(3S,6R)-1-(5-chloro-2-methylthiophen-3-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 166290702
6-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 122104356
2-(2-bromo-4-methylphenyl)sulfonyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 78959685
methyl (2R)-1-(2-bromo-4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836482
1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104317
1-(2-chloro-4-methoxycarbonylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104267
1-(3-chloro-2-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083294
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083255
3-(2-bromo-4-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63780948

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2-bromo-4-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid (CID 122083324) is 1-(2-bromo-4-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid is Cc1ccc(S(=O)(=O)N2CC(C(=O)O)CCC2C)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
The InChIKey is PYZLGQULQLJWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4S/c1-9-3-6-13(12(15)7-9)21(19,20)16-8-11(14(17)18)5-4-10(16)2/h3,6-7,10-11H,4-5,8H2,1-2H3,(H,17,18).
What are the key properties of 1-(2-bromo-4-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid?
1-(2-bromo-4-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid has a molecular weight of 376.27 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122083324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).