4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylic acid

C13H14BrF3N2O4S — CID 69166603

IUPAC4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(NS(=O)(=O)c2ccc(Br)cc2C(F)(F)F)CC1
InChIInChI=1S/C13H14BrF3N2O4S/c14-8-1-2-11(10(7-8)13(15,16)17)24(22,23)18-9-3-5-19(6-4-9)12(20)21/h1-2,7,9,18H,3-6H2,(H,20,21)
InChIKeyBRXYBVYPMSPCBA-UHFFFAOYSA-N
MW431.23 g/mol
LogP2.89
Rot. Bonds3

About 4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylic acid

4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylic acid (PubChem CID 69166603) has the molecular formula C13H14BrF3N2O4S and a molecular weight of 431.23 g/mol. Its IUPAC name is 4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylic acid
PubChem CID69166603
Molecular FormulaC13H14BrF3N2O4S
Molecular Weight431.23 g/mol
Exact Mass429.98
IUPAC Name4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(NS(=O)(=O)c2ccc(Br)cc2C(F)(F)F)CC1
InChIInChI=1S/C13H14BrF3N2O4S/c14-8-1-2-11(10(7-8)13(15,16)17)24(22,23)18-9-3-5-19(6-4-9)12(20)21/h1-2,7,9,18H,3-6H2,(H,20,21)
InChIKeyBRXYBVYPMSPCBA-UHFFFAOYSA-N
XLogP2.89
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.23
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylic acid (CID 69166603) is 4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylic acid is O=C(O)N1CCC(NS(=O)(=O)c2ccc(Br)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylic acid?
The InChIKey is BRXYBVYPMSPCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N2O4S/c14-8-1-2-11(10(7-8)13(15,16)17)24(22,23)18-9-3-5-19(6-4-9)12(20)21/h1-2,7,9,18H,3-6H2,(H,20,21).
What are the key properties of 4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylic acid?
4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylic acid has a molecular weight of 431.23 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 69166603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).