1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylic acid

C12H12BrCl2NO4S — CID 43084154

IUPAC1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1S(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C12H12BrCl2NO4S/c13-7-5-8(14)11(9(15)6-7)21(19,20)16-4-2-1-3-10(16)12(17)18/h5-6,10H,1-4H2,(H,17,18)
InChIKeySHPGQFCXLVDKIG-UHFFFAOYSA-N
MW417.11 g/mol
LogP3.38
Rot. Bonds3

About 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylic acid

1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylic acid (PubChem CID 43084154) has the molecular formula C12H12BrCl2NO4S and a molecular weight of 417.11 g/mol. Its IUPAC name is 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylic acid
PubChem CID43084154
Molecular FormulaC12H12BrCl2NO4S
Molecular Weight417.11 g/mol
Exact Mass414.90
IUPAC Name1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1S(=O)(=O)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C12H12BrCl2NO4S/c13-7-5-8(14)11(9(15)6-7)21(19,20)16-4-2-1-3-10(16)12(17)18/h5-6,10H,1-4H2,(H,17,18)
InChIKeySHPGQFCXLVDKIG-UHFFFAOYSA-N
XLogP3.38
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.11
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4,6-trichlorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43361188
ethyl 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylate
CID 47006019
1-(4-bromo-2-chlorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43084223
1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidine-2-carboxylic acid
CID 80578410
(2S)-1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 45291217
1-(2,4,6-trifluorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 60971816
1-(2,5-dichloro-3,6-dimethylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43237860
(2R)-1-(5-carboxy-2-chlorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 2100876
(2S)-1-(3,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 66263682
1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2765073
1-(3-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 43361313
(2R)-1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 79034860

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylic acid (CID 43084154) is 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylic acid is O=C(O)C1CCCCN1S(=O)(=O)c1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylic acid?
The InChIKey is SHPGQFCXLVDKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrCl2NO4S/c13-7-5-8(14)11(9(15)6-7)21(19,20)16-4-2-1-3-10(16)12(17)18/h5-6,10H,1-4H2,(H,17,18).
What are the key properties of 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylic acid?
1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylic acid has a molecular weight of 417.11 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 43084154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).