1-(3-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylic acid

C12H13ClFNO4S — CID 43361281

IUPAC1-(3-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2cccc(Cl)c2F)CC1
InChIInChI=1S/C12H13ClFNO4S/c13-9-2-1-3-10(11(9)14)20(18,19)15-6-4-8(5-7-15)12(16)17/h1-3,8H,4-7H2,(H,16,17)
InChIKeyMBJGIHUVVQUYGK-UHFFFAOYSA-N
MW321.76 g/mol
LogP1.96
Rot. Bonds3

About 1-(3-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylic acid

1-(3-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 43361281) has the molecular formula C12H13ClFNO4S and a molecular weight of 321.76 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylic acid
PubChem CID43361281
Molecular FormulaC12H13ClFNO4S
Molecular Weight321.76 g/mol
Exact Mass321.02
IUPAC Name1-(3-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2cccc(Cl)c2F)CC1
InChIInChI=1S/C12H13ClFNO4S/c13-9-2-1-3-10(11(9)14)20(18,19)15-6-4-8(5-7-15)12(16)17/h1-3,8H,4-7H2,(H,16,17)
InChIKeyMBJGIHUVVQUYGK-UHFFFAOYSA-N
XLogP1.96
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-3-amine
CID 94340393
1-(2-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030799
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 2487327
1-(3-chloro-2-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083294
2-[1-(3-chloro-2-fluorophenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681791
1-(3-fluorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 16775048
1-(3-chlorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 23607548
[1-(3-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]methanol
CID 43589685
1-[1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63263968
2-[4-(3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 43428221
2-[4-(3-chloro-2-fluorophenyl)sulfonylmorpholin-2-yl]acetic acid
CID 66434008
N-[1-(3-chloro-2-fluorophenyl)sulfonylpiperidin-4-yl]pyridine-3-carboxamide
CID 47813459

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylic acid (CID 43361281) is 1-(3-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)c2cccc(Cl)c2F)CC1.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is MBJGIHUVVQUYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO4S/c13-9-2-1-3-10(11(9)14)20(18,19)15-6-4-8(5-7-15)12(16)17/h1-3,8H,4-7H2,(H,16,17).
What are the key properties of 1-(3-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylic acid?
1-(3-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 321.76 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 43361281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).