4-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid

C13H14BrF3N2O5S — CID 69166058

IUPAC4-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(NS(=O)(=O)c2cc(Br)ccc2OC(F)(F)F)CC1
InChIInChI=1S/C13H14BrF3N2O5S/c14-8-1-2-10(24-13(15,16)17)11(7-8)25(22,23)18-9-3-5-19(6-4-9)12(20)21/h1-2,7,9,18H,3-6H2,(H,20,21)
InChIKeyIUEYAEMPNMYZDG-UHFFFAOYSA-N
MW447.23 g/mol
LogP2.77
Rot. Bonds4

About 4-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid

4-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid (PubChem CID 69166058) has the molecular formula C13H14BrF3N2O5S and a molecular weight of 447.23 g/mol. Its IUPAC name is 4-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid
PubChem CID69166058
Molecular FormulaC13H14BrF3N2O5S
Molecular Weight447.23 g/mol
Exact Mass445.98
IUPAC Name4-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(NS(=O)(=O)c2cc(Br)ccc2OC(F)(F)F)CC1
InChIInChI=1S/C13H14BrF3N2O5S/c14-8-1-2-10(24-13(15,16)17)11(7-8)25(22,23)18-9-3-5-19(6-4-9)12(20)21/h1-2,7,9,18H,3-6H2,(H,20,21)
InChIKeyIUEYAEMPNMYZDG-UHFFFAOYSA-N
XLogP2.77
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.23
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]piperidine-1-carboxylate
CID 3552944
Tert-butyl 4-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 24952798
Tert-butyl 4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 24952802
4-[[4-Bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid
CID 69166765
4-bromo-N-piperidin-4-yl-2-(trifluoromethoxy)benzenesulfonamide
CID 69167595
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(5-bromo-2-methoxyphenyl)sulfonylamino]piperidine-1-carboxylate
CID 89480813
1,1,1,3,3,3-Hexafluoropropan-2-yl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]azetidine-1-carboxylate
CID 89480853
Tert-butyl 4-(5-bromo-2-methoxy-N-(2,2,2-trifluoroethyl)phenylsulfonamido)piperidine-1-carboxylate
CID 118625236
Tert-butyl 4-[(5-bromo-2-methoxyphenyl)sulfonyl-(2,2-difluoro-3-methylbut-3-enyl)amino]piperidine-1-carboxylate
CID 123966506
4-[(5-Bromo-2-methoxyphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylic acid
CID 141413839
4-[[[2-(Trifluoromethoxy)phenyl]sulfonylamino]methyl]piperidine-1-carboxylic acid
CID 158450308
3-[[4-(Trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid
CID 175321112

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid (CID 69166058) is 4-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid is O=C(O)N1CCC(NS(=O)(=O)c2cc(Br)ccc2OC(F)(F)F)CC1.
What is the InChIKey of 4-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid?
The InChIKey is IUEYAEMPNMYZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N2O5S/c14-8-1-2-10(24-13(15,16)17)11(7-8)25(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-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid?
4-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid has a molecular weight of 447.23 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 69166058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).