4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylic acid

C15H18BrF3N2O5S — CID 141413839

IUPAC4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylic acid
SMILESCOc1ccc(Br)cc1S(=O)(=O)N(CC(F)(F)F)C1CCN(C(=O)O)CC1
InChIInChI=1S/C15H18BrF3N2O5S/c1-26-12-3-2-10(16)8-13(12)27(24,25)21(9-15(17,18)19)11-4-6-20(7-5-11)14(22)23/h2-3,8,11H,4-7,9H2,1H3,(H,22,23)
InChIKeyKDOWUNGJVGLVKC-UHFFFAOYSA-N
MW475.28 g/mol
LogP3.15
Rot. Bonds5

About 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylic acid

4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylic acid (PubChem CID 141413839) has the molecular formula C15H18BrF3N2O5S and a molecular weight of 475.28 g/mol. Its IUPAC name is 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylic acid
PubChem CID141413839
Molecular FormulaC15H18BrF3N2O5S
Molecular Weight475.28 g/mol
Exact Mass474.01
IUPAC Name4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylic acid
SMILESCOc1ccc(Br)cc1S(=O)(=O)N(CC(F)(F)F)C1CCN(C(=O)O)CC1
InChIInChI=1S/C15H18BrF3N2O5S/c1-26-12-3-2-10(16)8-13(12)27(24,25)21(9-15(17,18)19)11-4-6-20(7-5-11)14(22)23/h2-3,8,11H,4-7,9H2,1H3,(H,22,23)
InChIKeyKDOWUNGJVGLVKC-UHFFFAOYSA-N
XLogP3.15
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.28
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylic acid (CID 141413839) is 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylic acid is COc1ccc(Br)cc1S(=O)(=O)N(CC(F)(F)F)C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylic acid?
The InChIKey is KDOWUNGJVGLVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF3N2O5S/c1-26-12-3-2-10(16)8-13(12)27(24,25)21(9-15(17,18)19)11-4-6-20(7-5-11)14(22)23/h2-3,8,11H,4-7,9H2,1H3,(H,22,23).
What are the key properties of 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylic acid?
4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylic acid has a molecular weight of 475.28 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 141413839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).