1-(2,5-dichlorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid

C13H15Cl2NO4S — CID 122105488

IUPAC1-(2,5-dichlorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C13H15Cl2NO4S/c1-8-4-9(13(17)18)7-16(6-8)21(19,20)12-5-10(14)2-3-11(12)15/h2-3,5,8-9H,4,6-7H2,1H3,(H,17,18)
InChIKeyRUOCOHKKEAVVBQ-UHFFFAOYSA-N
MW352.24 g/mol
LogP2.72
Rot. Bonds3

About 1-(2,5-dichlorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid

1-(2,5-dichlorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid (PubChem CID 122105488) has the molecular formula C13H15Cl2NO4S and a molecular weight of 352.24 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
PubChem CID122105488
Molecular FormulaC13H15Cl2NO4S
Molecular Weight352.24 g/mol
Exact Mass351.01
IUPAC Name1-(2,5-dichlorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C13H15Cl2NO4S/c1-8-4-9(13(17)18)7-16(6-8)21(19,20)12-5-10(14)2-3-11(12)15/h2-3,5,8-9H,4,6-7H2,1H3,(H,17,18)
InChIKeyRUOCOHKKEAVVBQ-UHFFFAOYSA-N
XLogP2.72
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-5-cyanophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106021
1-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105975
1-(2,5-dichlorophenyl)sulfonylpyrrolidine-3,4-diol
CID 106672458
1-(2,5-dichlorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 2971952
1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105615
1-(5-chloro-2-fluoro-4-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106129
1-(2,3-dichloro-4-methoxyphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105847
1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105785
1-(2-bromo-5-fluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105860
5-methyl-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105633
5-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105614
1-(2,6-difluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105581

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2,5-dichlorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid (CID 122105488) is 1-(2,5-dichlorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,5-dichlorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2,5-dichlorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1.
What is the InChIKey of 1-(2,5-dichlorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The InChIKey is RUOCOHKKEAVVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO4S/c1-8-4-9(13(17)18)7-16(6-8)21(19,20)12-5-10(14)2-3-11(12)15/h2-3,5,8-9H,4,6-7H2,1H3,(H,17,18).
What are the key properties of 1-(2,5-dichlorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
1-(2,5-dichlorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid has a molecular weight of 352.24 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).