[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate

C17H19FN2O5S2 — CID 7976195

IUPAC[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESC[C@@H](NC(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1F)c1cccs1
InChIInChI=1S/C17H19FN2O5S2/c1-11(15-5-4-8-26-15)19-16(21)10-25-17(22)13-9-12(6-7-14(13)18)27(23,24)20(2)3/h4-9,11H,10H2,1-3H3,(H,19,21)/t11-/m1/s1
InChIKeyWMLWGHYPRZTIFS-LLVKDONJSA-N
MW414.48 g/mol
LogP2.17
Rot. Bonds7

About [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate

[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate (PubChem CID 7976195) has the molecular formula C17H19FN2O5S2 and a molecular weight of 414.48 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
PubChem CID7976195
Molecular FormulaC17H19FN2O5S2
Molecular Weight414.48 g/mol
Exact Mass414.07
IUPAC Name[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESC[C@@H](NC(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1F)c1cccs1
InChIInChI=1S/C17H19FN2O5S2/c1-11(15-5-4-8-26-15)19-16(21)10-25-17(22)13-9-12(6-7-14(13)18)27(23,24)20(2)3/h4-9,11H,10H2,1-3H3,(H,19,21)/t11-/m1/s1
InChIKeyWMLWGHYPRZTIFS-LLVKDONJSA-N
XLogP2.17
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate (CID 7976195) is [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate is C[C@@H](NC(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1F)c1cccs1.
What is the InChIKey of [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is WMLWGHYPRZTIFS-LLVKDONJSA-N. The full InChI is InChI=1S/C17H19FN2O5S2/c1-11(15-5-4-8-26-15)19-16(21)10-25-17(22)13-9-12(6-7-14(13)18)27(23,24)20(2)3/h4-9,11H,10H2,1-3H3,(H,19,21)/t11-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate?
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate has a molecular weight of 414.48 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 7976195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).