2-[[5-bromo-3-(methanesulfonamido)-2-pyridinyl]oxy]ethyl-(2,2-difluoroethyl)carbamic acid

C11H14BrF2N3O5S — CID 170170288

IUPAC2-[[5-bromo-3-(methanesulfonamido)-2-pyridinyl]oxy]ethyl-(2,2-difluoroethyl)carbamic acid
SMILESCS(=O)(=O)Nc1cc(Br)cnc1OCCN(CC(F)F)C(=O)O
InChIInChI=1S/C11H14BrF2N3O5S/c1-23(20,21)16-8-4-7(12)5-15-10(8)22-3-2-17(11(18)19)6-9(13)14/h4-5,9,16H,2-3,6H2,1H3,(H,18,19)
InChIKeyLYEGREUGRCSYNF-UHFFFAOYSA-N
MW418.22 g/mol
LogP1.84
Rot. Bonds8

About 2-[[5-bromo-3-(methanesulfonamido)-2-pyridinyl]oxy]ethyl-(2,2-difluoroethyl)carbamic acid

2-[[5-bromo-3-(methanesulfonamido)-2-pyridinyl]oxy]ethyl-(2,2-difluoroethyl)carbamic acid (PubChem CID 170170288) has the molecular formula C11H14BrF2N3O5S and a molecular weight of 418.22 g/mol. Its IUPAC name is 2-[[5-bromo-3-(methanesulfonamido)-2-pyridinyl]oxy]ethyl-(2,2-difluoroethyl)carbamic acid.

Molecular Properties

Compound Name2-[[5-bromo-3-(methanesulfonamido)-2-pyridinyl]oxy]ethyl-(2,2-difluoroethyl)carbamic acid
PubChem CID170170288
Molecular FormulaC11H14BrF2N3O5S
Molecular Weight418.22 g/mol
Exact Mass416.98
IUPAC Name2-[[5-bromo-3-(methanesulfonamido)-2-pyridinyl]oxy]ethyl-(2,2-difluoroethyl)carbamic acid
SMILESCS(=O)(=O)Nc1cc(Br)cnc1OCCN(CC(F)F)C(=O)O
InChIInChI=1S/C11H14BrF2N3O5S/c1-23(20,21)16-8-4-7(12)5-15-10(8)22-3-2-17(11(18)19)6-9(13)14/h4-5,9,16H,2-3,6H2,1H3,(H,18,19)
InChIKeyLYEGREUGRCSYNF-UHFFFAOYSA-N
XLogP1.84
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.22
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-3-(methanesulfonamido)-2-pyridinyl]oxy]ethyl-(2,2-difluoroethyl)carbamic acid?
The IUPAC name of 2-[[5-bromo-3-(methanesulfonamido)-2-pyridinyl]oxy]ethyl-(2,2-difluoroethyl)carbamic acid (CID 170170288) is 2-[[5-bromo-3-(methanesulfonamido)-2-pyridinyl]oxy]ethyl-(2,2-difluoroethyl)carbamic acid.
What is the SMILES notation for 2-[[5-bromo-3-(methanesulfonamido)-2-pyridinyl]oxy]ethyl-(2,2-difluoroethyl)carbamic acid?
The canonical SMILES for 2-[[5-bromo-3-(methanesulfonamido)-2-pyridinyl]oxy]ethyl-(2,2-difluoroethyl)carbamic acid is CS(=O)(=O)Nc1cc(Br)cnc1OCCN(CC(F)F)C(=O)O.
What is the InChIKey of 2-[[5-bromo-3-(methanesulfonamido)-2-pyridinyl]oxy]ethyl-(2,2-difluoroethyl)carbamic acid?
The InChIKey is LYEGREUGRCSYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF2N3O5S/c1-23(20,21)16-8-4-7(12)5-15-10(8)22-3-2-17(11(18)19)6-9(13)14/h4-5,9,16H,2-3,6H2,1H3,(H,18,19).
What are the key properties of 2-[[5-bromo-3-(methanesulfonamido)-2-pyridinyl]oxy]ethyl-(2,2-difluoroethyl)carbamic acid?
2-[[5-bromo-3-(methanesulfonamido)-2-pyridinyl]oxy]ethyl-(2,2-difluoroethyl)carbamic acid has a molecular weight of 418.22 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-3-(methanesulfonamido)-2-pyridinyl]oxy]ethyl-(2,2-difluoroethyl)carbamic acid is sourced from PubChem (CID 170170288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).