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

C17H18FNO4S2 — CID 56998733

IUPACmethyl 2-[4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(C(S)CNS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H18FNO4S2/c1-23-17(20)10-12-2-4-13(5-3-12)16(24)11-19-25(21,22)15-8-6-14(18)7-9-15/h2-9,16,19,24H,10-11H2,1H3
InChIKeyRLAZNORQGWKTBS-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.49
Rot. Bonds7

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

methyl 2-[4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenyl]acetate (PubChem CID 56998733) has the molecular formula C17H18FNO4S2 and a molecular weight of 383.47 g/mol. Its IUPAC name is methyl 2-[4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenyl]acetate
PubChem CID56998733
Molecular FormulaC17H18FNO4S2
Molecular Weight383.47 g/mol
Exact Mass383.07
IUPAC Namemethyl 2-[4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(C(S)CNS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H18FNO4S2/c1-23-17(20)10-12-2-4-13(5-3-12)16(24)11-19-25(21,22)15-8-6-14(18)7-9-15/h2-9,16,19,24H,10-11H2,1H3
InChIKeyRLAZNORQGWKTBS-UHFFFAOYSA-N
XLogP2.49
TPSA72.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[2-(methanesulfonamido)-1-sulfanylethyl]phenyl]acetate
CID 57179962
methyl 2-[2-fluoro-4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate
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methyl 2-[4-(2-methylsulfanylpropylsulfamoyl)phenyl]acetate
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methyl 2-[4-[2-[(4-methylphenyl)sulfonylamino]-1-sulfanylethyl]phenoxy]acetate
CID 57291912
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methyl 2-[4-(ethoxysulfamoyl)phenyl]acetate
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methyl 2-[4-(3,3-dimethylbutylsulfamoyl)phenyl]acetate
CID 115625364
4-fluoro-N-[2-(methylamino)propyl]benzenesulfonamide
CID 103512475
N-[2-[2-[2-(4-fluorophenyl)acetyl]hydrazinyl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 71696139
2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]-N-methoxyacetamide
CID 33102586
methyl 2-[4-[benzenesulfonamido(phenyl)methyl]phenyl]acetate
CID 139640725

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenyl]acetate (CID 56998733) is methyl 2-[4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenyl]acetate is COC(=O)Cc1ccc(C(S)CNS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of methyl 2-[4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenyl]acetate?
The InChIKey is RLAZNORQGWKTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4S2/c1-23-17(20)10-12-2-4-13(5-3-12)16(24)11-19-25(21,22)15-8-6-14(18)7-9-15/h2-9,16,19,24H,10-11H2,1H3.
What are the key properties of methyl 2-[4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenyl]acetate?
methyl 2-[4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenyl]acetate has a molecular weight of 383.47 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[(4-fluorophenyl)sulfonylamino]-1-sulfanylethyl]phenyl]acetate is sourced from PubChem (CID 56998733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).