methyl 2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]sulfonylbutanoate

C19H21NO5S2 — CID 171691833

IUPACmethyl 2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]sulfonylbutanoate
SMILESCCC(C(=O)OC)S(=O)(=O)CC(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C19H21NO5S2/c1-3-17(19(22)25-2)27(23,24)13-18(21)20-15-11-7-8-12-16(15)26-14-9-5-4-6-10-14/h4-12,17H,3,13H2,1-2H3,(H,20,21)
InChIKeyUJRZGNHOWMNHTG-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.14
Rot. Bonds8

About methyl 2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]sulfonylbutanoate

methyl 2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]sulfonylbutanoate (PubChem CID 171691833) has the molecular formula C19H21NO5S2 and a molecular weight of 407.51 g/mol. Its IUPAC name is methyl 2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]sulfonylbutanoate.

Molecular Properties

Compound Namemethyl 2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]sulfonylbutanoate
PubChem CID171691833
Molecular FormulaC19H21NO5S2
Molecular Weight407.51 g/mol
Exact Mass407.09
IUPAC Namemethyl 2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]sulfonylbutanoate
SMILESCCC(C(=O)OC)S(=O)(=O)CC(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C19H21NO5S2/c1-3-17(19(22)25-2)27(23,24)13-18(21)20-15-11-7-8-12-16(15)26-14-9-5-4-6-10-14/h4-12,17H,3,13H2,1-2H3,(H,20,21)
InChIKeyUJRZGNHOWMNHTG-UHFFFAOYSA-N
XLogP3.14
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]sulfonylbutanoate?
The IUPAC name of methyl 2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]sulfonylbutanoate (CID 171691833) is methyl 2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]sulfonylbutanoate.
What is the SMILES notation for methyl 2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]sulfonylbutanoate?
The canonical SMILES for methyl 2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]sulfonylbutanoate is CCC(C(=O)OC)S(=O)(=O)CC(=O)Nc1ccccc1Sc1ccccc1.
What is the InChIKey of methyl 2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]sulfonylbutanoate?
The InChIKey is UJRZGNHOWMNHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S2/c1-3-17(19(22)25-2)27(23,24)13-18(21)20-15-11-7-8-12-16(15)26-14-9-5-4-6-10-14/h4-12,17H,3,13H2,1-2H3,(H,20,21).
What are the key properties of methyl 2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]sulfonylbutanoate?
methyl 2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]sulfonylbutanoate has a molecular weight of 407.51 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]sulfonylbutanoate is sourced from PubChem (CID 171691833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).