2-[(2R)-2-(4-fluoro-N-formylanilino)-3-morpholin-4-yl-3-oxopropyl]sulfonylethyl methanesulfonate

C17H23FN2O8S2 — CID 122457876

IUPAC2-[(2R)-2-(4-fluoro-N-formylanilino)-3-morpholin-4-yl-3-oxopropyl]sulfonylethyl methanesulfonate
SMILESCS(=O)(=O)OCCS(=O)(=O)C[C@@H](C(=O)N1CCOCC1)N(C=O)c1ccc(F)cc1
InChIInChI=1S/C17H23FN2O8S2/c1-29(23,24)28-10-11-30(25,26)12-16(17(22)19-6-8-27-9-7-19)20(13-21)15-4-2-14(18)3-5-15/h2-5,13,16H,6-12H2,1H3/t16-/m0/s1
InChIKeyLZOQBAJGVXXQTP-INIZCTEOSA-N
MW466.51 g/mol
LogP-0.59
Rot. Bonds10

About 2-[(2R)-2-(4-fluoro-N-formylanilino)-3-morpholin-4-yl-3-oxopropyl]sulfonylethyl methanesulfonate

2-[(2R)-2-(4-fluoro-N-formylanilino)-3-morpholin-4-yl-3-oxopropyl]sulfonylethyl methanesulfonate (PubChem CID 122457876) has the molecular formula C17H23FN2O8S2 and a molecular weight of 466.51 g/mol. Its IUPAC name is 2-[(2R)-2-(4-fluoro-N-formylanilino)-3-morpholin-4-yl-3-oxopropyl]sulfonylethyl methanesulfonate.

Molecular Properties

Compound Name2-[(2R)-2-(4-fluoro-N-formylanilino)-3-morpholin-4-yl-3-oxopropyl]sulfonylethyl methanesulfonate
PubChem CID122457876
Molecular FormulaC17H23FN2O8S2
Molecular Weight466.51 g/mol
Exact Mass466.09
IUPAC Name2-[(2R)-2-(4-fluoro-N-formylanilino)-3-morpholin-4-yl-3-oxopropyl]sulfonylethyl methanesulfonate
SMILESCS(=O)(=O)OCCS(=O)(=O)C[C@@H](C(=O)N1CCOCC1)N(C=O)c1ccc(F)cc1
InChIInChI=1S/C17H23FN2O8S2/c1-29(23,24)28-10-11-30(25,26)12-16(17(22)19-6-8-27-9-7-19)20(13-21)15-4-2-14(18)3-5-15/h2-5,13,16H,6-12H2,1H3/t16-/m0/s1
InChIKeyLZOQBAJGVXXQTP-INIZCTEOSA-N
XLogP-0.59
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(4-fluoro-N-formylanilino)-3-morpholin-4-yl-3-oxopropyl]sulfonylethyl methanesulfonate?
The IUPAC name of 2-[(2R)-2-(4-fluoro-N-formylanilino)-3-morpholin-4-yl-3-oxopropyl]sulfonylethyl methanesulfonate (CID 122457876) is 2-[(2R)-2-(4-fluoro-N-formylanilino)-3-morpholin-4-yl-3-oxopropyl]sulfonylethyl methanesulfonate.
What is the SMILES notation for 2-[(2R)-2-(4-fluoro-N-formylanilino)-3-morpholin-4-yl-3-oxopropyl]sulfonylethyl methanesulfonate?
The canonical SMILES for 2-[(2R)-2-(4-fluoro-N-formylanilino)-3-morpholin-4-yl-3-oxopropyl]sulfonylethyl methanesulfonate is CS(=O)(=O)OCCS(=O)(=O)C[C@@H](C(=O)N1CCOCC1)N(C=O)c1ccc(F)cc1.
What is the InChIKey of 2-[(2R)-2-(4-fluoro-N-formylanilino)-3-morpholin-4-yl-3-oxopropyl]sulfonylethyl methanesulfonate?
The InChIKey is LZOQBAJGVXXQTP-INIZCTEOSA-N. The full InChI is InChI=1S/C17H23FN2O8S2/c1-29(23,24)28-10-11-30(25,26)12-16(17(22)19-6-8-27-9-7-19)20(13-21)15-4-2-14(18)3-5-15/h2-5,13,16H,6-12H2,1H3/t16-/m0/s1.
What are the key properties of 2-[(2R)-2-(4-fluoro-N-formylanilino)-3-morpholin-4-yl-3-oxopropyl]sulfonylethyl methanesulfonate?
2-[(2R)-2-(4-fluoro-N-formylanilino)-3-morpholin-4-yl-3-oxopropyl]sulfonylethyl methanesulfonate has a molecular weight of 466.51 g/mol, XLogP of -0.59, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(4-fluoro-N-formylanilino)-3-morpholin-4-yl-3-oxopropyl]sulfonylethyl methanesulfonate is sourced from PubChem (CID 122457876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).