[2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]carbamic acid

C15H17BrF3N3O5S — CID 69165530

IUPAC[2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]carbamic acid
SMILESO=C(O)NCC(=O)N1CCC(NS(=O)(=O)c2ccc(Br)cc2C(F)(F)F)CC1
InChIInChI=1S/C15H17BrF3N3O5S/c16-9-1-2-12(11(7-9)15(17,18)19)28(26,27)21-10-3-5-22(6-4-10)13(23)8-20-14(24)25/h1-2,7,10,20-21H,3-6,8H2,(H,24,25)
InChIKeyRVCLWMWMWBVSST-UHFFFAOYSA-N
MW488.28 g/mol
LogP2.00
Rot. Bonds5

About [2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]carbamic acid

[2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]carbamic acid (PubChem CID 69165530) has the molecular formula C15H17BrF3N3O5S and a molecular weight of 488.28 g/mol. Its IUPAC name is [2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name[2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]carbamic acid
PubChem CID69165530
Molecular FormulaC15H17BrF3N3O5S
Molecular Weight488.28 g/mol
Exact Mass487.00
IUPAC Name[2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]carbamic acid
SMILESO=C(O)NCC(=O)N1CCC(NS(=O)(=O)c2ccc(Br)cc2C(F)(F)F)CC1
InChIInChI=1S/C15H17BrF3N3O5S/c16-9-1-2-12(11(7-9)15(17,18)19)28(26,27)21-10-3-5-22(6-4-10)13(23)8-20-14(24)25/h1-2,7,10,20-21H,3-6,8H2,(H,24,25)
InChIKeyRVCLWMWMWBVSST-UHFFFAOYSA-N
XLogP2.00
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.28
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]carbamic acid?
The IUPAC name of [2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]carbamic acid (CID 69165530) is [2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]carbamic acid.
What is the SMILES notation for [2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]carbamic acid?
The canonical SMILES for [2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]carbamic acid is O=C(O)NCC(=O)N1CCC(NS(=O)(=O)c2ccc(Br)cc2C(F)(F)F)CC1.
What is the InChIKey of [2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]carbamic acid?
The InChIKey is RVCLWMWMWBVSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF3N3O5S/c16-9-1-2-12(11(7-9)15(17,18)19)28(26,27)21-10-3-5-22(6-4-10)13(23)8-20-14(24)25/h1-2,7,10,20-21H,3-6,8H2,(H,24,25).
What are the key properties of [2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]carbamic acid?
[2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]carbamic acid has a molecular weight of 488.28 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[4-bromo-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 69165530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).