methyl 2-[2-fluoro-4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate

C17H17F2NO5S2 — CID 57041859

IUPACmethyl 2-[2-fluoro-4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C(S)CNS(=O)(=O)c2ccc(F)cc2)cc1F
InChIInChI=1S/C17H17F2NO5S2/c1-24-17(21)10-25-15-7-2-11(8-14(15)19)16(26)9-20-27(22,23)13-5-3-12(18)4-6-13/h2-8,16,20,26H,9-10H2,1H3
InChIKeyVRSGMBCDEXCTAL-UHFFFAOYSA-N
MW417.46 g/mol
LogP2.47
Rot. Bonds8

About methyl 2-[2-fluoro-4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate

methyl 2-[2-fluoro-4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate (PubChem CID 57041859) has the molecular formula C17H17F2NO5S2 and a molecular weight of 417.46 g/mol. Its IUPAC name is methyl 2-[2-fluoro-4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-fluoro-4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate
PubChem CID57041859
Molecular FormulaC17H17F2NO5S2
Molecular Weight417.46 g/mol
Exact Mass417.05
IUPAC Namemethyl 2-[2-fluoro-4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C(S)CNS(=O)(=O)c2ccc(F)cc2)cc1F
InChIInChI=1S/C17H17F2NO5S2/c1-24-17(21)10-25-15-7-2-11(8-14(15)19)16(26)9-20-27(22,23)13-5-3-12(18)4-6-13/h2-8,16,20,26H,9-10H2,1H3
InChIKeyVRSGMBCDEXCTAL-UHFFFAOYSA-N
XLogP2.47
TPSA81.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenyl]acetate
CID 56998733
methyl 2-[4-[2-[(4-methylphenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate
CID 57291912
methyl 2-(2,4-difluorophenoxy)acetate
CID 23434554
2-[4-[2-(benzenesulfonamido)-1-sulfanylethyl]-2,6-difluorophenoxy]acetic acid
CID 57203623
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-4-fluorobenzenesulfonamide
CID 90577897
methyl 2-[2-fluoro-4-[(4-hydroxycyclohexyl)sulfamoyl]phenoxy]acetate
CID 100814389
(3-fluoro-4-methoxyphenyl)methyl 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954170
methyl 4-[4-(2,4-difluorophenoxy)but-2-ynylsulfamoyl]benzoate
CID 90577962
3-[(4-fluorophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936683
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)sulfonylamino]propanoate
CID 40917742
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-2-[(4-fluorophenyl)sulfonylamino]acetamide
CID 9418922
4-fluoro-N-(2-hydroxypropyl)benzenesulfonamide
CID 43394414

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-fluoro-4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-fluoro-4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate (CID 57041859) is methyl 2-[2-fluoro-4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-fluoro-4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-fluoro-4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate is COC(=O)COc1ccc(C(S)CNS(=O)(=O)c2ccc(F)cc2)cc1F.
What is the InChIKey of methyl 2-[2-fluoro-4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate?
The InChIKey is VRSGMBCDEXCTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO5S2/c1-24-17(21)10-25-15-7-2-11(8-14(15)19)16(26)9-20-27(22,23)13-5-3-12(18)4-6-13/h2-8,16,20,26H,9-10H2,1H3.
What are the key properties of methyl 2-[2-fluoro-4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate?
methyl 2-[2-fluoro-4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate has a molecular weight of 417.46 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-fluoro-4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate is sourced from PubChem (CID 57041859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).