2-[4-[2-[(4-bromophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]acetic acid

C16H14BrF2NO5S2 — CID 10367962

IUPAC2-[4-[2-[(4-bromophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]acetic acid
SMILESO=C(O)COc1c(F)cc(SCCNS(=O)(=O)c2ccc(Br)cc2)cc1F
InChIInChI=1S/C16H14BrF2NO5S2/c17-10-1-3-12(4-2-10)27(23,24)20-5-6-26-11-7-13(18)16(14(19)8-11)25-9-15(21)22/h1-4,7-8,20H,5-6,9H2,(H,21,22)
InChIKeyWZIXIGNQUCUECP-UHFFFAOYSA-N
MW482.32 g/mol
LogP3.26
Rot. Bonds9

About 2-[4-[2-[(4-bromophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]acetic acid

2-[4-[2-[(4-bromophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]acetic acid (PubChem CID 10367962) has the molecular formula C16H14BrF2NO5S2 and a molecular weight of 482.32 g/mol. Its IUPAC name is 2-[4-[2-[(4-bromophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(4-bromophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]acetic acid
PubChem CID10367962
Molecular FormulaC16H14BrF2NO5S2
Molecular Weight482.32 g/mol
Exact Mass480.95
IUPAC Name2-[4-[2-[(4-bromophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]acetic acid
SMILESO=C(O)COc1c(F)cc(SCCNS(=O)(=O)c2ccc(Br)cc2)cc1F
InChIInChI=1S/C16H14BrF2NO5S2/c17-10-1-3-12(4-2-10)27(23,24)20-5-6-26-11-7-13(18)16(14(19)8-11)25-9-15(21)22/h1-4,7-8,20H,5-6,9H2,(H,21,22)
InChIKeyWZIXIGNQUCUECP-UHFFFAOYSA-N
XLogP3.26
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.32
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4-bromophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[(4-bromophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]acetic acid (CID 10367962) is 2-[4-[2-[(4-bromophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[(4-bromophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[(4-bromophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]acetic acid is O=C(O)COc1c(F)cc(SCCNS(=O)(=O)c2ccc(Br)cc2)cc1F.
What is the InChIKey of 2-[4-[2-[(4-bromophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]acetic acid?
The InChIKey is WZIXIGNQUCUECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF2NO5S2/c17-10-1-3-12(4-2-10)27(23,24)20-5-6-26-11-7-13(18)16(14(19)8-11)25-9-15(21)22/h1-4,7-8,20H,5-6,9H2,(H,21,22).
What are the key properties of 2-[4-[2-[(4-bromophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]acetic acid?
2-[4-[2-[(4-bromophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]acetic acid has a molecular weight of 482.32 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4-bromophenyl)sulfonylamino]ethylsulfanyl]-2,6-difluorophenoxy]acetic acid is sourced from PubChem (CID 10367962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).