1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid

C13H15BrFNO4S — CID 107649963

IUPAC1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1S(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H15BrFNO4S/c1-8-6-9(13(17)18)4-5-16(8)21(19,20)10-2-3-11(14)12(15)7-10/h2-3,7-9H,4-6H2,1H3,(H,17,18)
InChIKeyRYOGVWXNKSUBLR-UHFFFAOYSA-N
MW380.24 g/mol
LogP2.46
Rot. Bonds3

About 1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid

1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid (PubChem CID 107649963) has the molecular formula C13H15BrFNO4S and a molecular weight of 380.24 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
PubChem CID107649963
Molecular FormulaC13H15BrFNO4S
Molecular Weight380.24 g/mol
Exact Mass378.99
IUPAC Name1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1S(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H15BrFNO4S/c1-8-6-9(13(17)18)4-5-16(8)21(19,20)10-2-3-11(14)12(15)7-10/h2-3,7-9H,4-6H2,1H3,(H,17,18)
InChIKeyRYOGVWXNKSUBLR-UHFFFAOYSA-N
XLogP2.46
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid (CID 107649963) is 1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1S(=O)(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid?
The InChIKey is RYOGVWXNKSUBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO4S/c1-8-6-9(13(17)18)4-5-16(8)21(19,20)10-2-3-11(14)12(15)7-10/h2-3,7-9H,4-6H2,1H3,(H,17,18).
What are the key properties of 1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid?
1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid has a molecular weight of 380.24 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 107649963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).