1-(3,4-dichlorophenyl)sulfonylpiperidine-4-carboxylic acid

C12H13Cl2NO4S — CID 43235904

IUPAC1-(3,4-dichlorophenyl)sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C12H13Cl2NO4S/c13-10-2-1-9(7-11(10)14)20(18,19)15-5-3-8(4-6-15)12(16)17/h1-2,7-8H,3-6H2,(H,16,17)
InChIKeyUFQOIQFDAWQXDH-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.48
Rot. Bonds3

About 1-(3,4-dichlorophenyl)sulfonylpiperidine-4-carboxylic acid

1-(3,4-dichlorophenyl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 43235904) has the molecular formula C12H13Cl2NO4S and a molecular weight of 338.21 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)sulfonylpiperidine-4-carboxylic acid
PubChem CID43235904
Molecular FormulaC12H13Cl2NO4S
Molecular Weight338.21 g/mol
Exact Mass336.99
IUPAC Name1-(3,4-dichlorophenyl)sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C12H13Cl2NO4S/c13-10-2-1-9(7-11(10)14)20(18,19)15-5-3-8(4-6-15)12(16)17/h1-2,7-8H,3-6H2,(H,16,17)
InChIKeyUFQOIQFDAWQXDH-UHFFFAOYSA-N
XLogP2.48
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(3,4-dichlorophenyl)sulfonylpiperidine-4-carboxylic acid (CID 43235904) is 1-(3,4-dichlorophenyl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3,4-dichlorophenyl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(3,4-dichlorophenyl)sulfonylpiperidine-4-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-(3,4-dichlorophenyl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is UFQOIQFDAWQXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO4S/c13-10-2-1-9(7-11(10)14)20(18,19)15-5-3-8(4-6-15)12(16)17/h1-2,7-8H,3-6H2,(H,16,17).
What are the key properties of 1-(3,4-dichlorophenyl)sulfonylpiperidine-4-carboxylic acid?
1-(3,4-dichlorophenyl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 338.21 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 43235904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).