1-(3-bromo-2-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid

C14H15BrN2O4S — CID 122106120

IUPAC1-(3-bromo-2-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)c2cccc(Br)c2C#N)C1
InChIInChI=1S/C14H15BrN2O4S/c1-9-5-10(14(18)19)8-17(7-9)22(20,21)13-4-2-3-12(15)11(13)6-16/h2-4,9-10H,5,7-8H2,1H3,(H,18,19)
InChIKeyDOHGIWZDRNYMAL-UHFFFAOYSA-N
MW387.26 g/mol
LogP2.05
Rot. Bonds3

About 1-(3-bromo-2-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid

1-(3-bromo-2-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid (PubChem CID 122106120) has the molecular formula C14H15BrN2O4S and a molecular weight of 387.26 g/mol. Its IUPAC name is 1-(3-bromo-2-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-2-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
PubChem CID122106120
Molecular FormulaC14H15BrN2O4S
Molecular Weight387.26 g/mol
Exact Mass385.99
IUPAC Name1-(3-bromo-2-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)c2cccc(Br)c2C#N)C1
InChIInChI=1S/C14H15BrN2O4S/c1-9-5-10(14(18)19)8-17(7-9)22(20,21)13-4-2-3-12(15)11(13)6-16/h2-4,9-10H,5,7-8H2,1H3,(H,18,19)
InChIKeyDOHGIWZDRNYMAL-UHFFFAOYSA-N
XLogP2.05
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-cyano-3-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105806
1-(2-cyano-3-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105869
1-(2-bromo-5-fluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105860
1-(2-chloro-5-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106021
1-(2,6-difluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105581
1-(4-cyano-2,6-difluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105867
1-(5-bromothiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105498
5-methyl-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105633
5-methyl-1-[[2-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidine-3-carboxylic acid
CID 122106210
1-(2,5-dichlorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105488
1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105615
1-[(4-fluoro-1H-indol-3-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid
CID 122105977

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(3-bromo-2-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid (CID 122106120) is 1-(3-bromo-2-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-2-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(3-bromo-2-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(S(=O)(=O)c2cccc(Br)c2C#N)C1.
What is the InChIKey of 1-(3-bromo-2-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The InChIKey is DOHGIWZDRNYMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O4S/c1-9-5-10(14(18)19)8-17(7-9)22(20,21)13-4-2-3-12(15)11(13)6-16/h2-4,9-10H,5,7-8H2,1H3,(H,18,19).
What are the key properties of 1-(3-bromo-2-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
1-(3-bromo-2-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid has a molecular weight of 387.26 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122106120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).