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'}

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

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Related Compounds

(4S)-5-(azetidin-1-yl)-4-(4-fluoro-N-formylanilino)-5-oxopentanoic acid
CID 122457899
N-[(2R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-1-morpholin-4-yl-1-oxopropan-2-yl]-4-fluorobenzamide
CID 140734604
4-fluoro-N-[3-(2-hydroxyethylsulfonyl)-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide
CID 122512103
N-[1-(4-fluorophenyl)ethyl]-2-[N-methylsulfonyl-4-(morpholine-4-carbonyl)anilino]acetamide
CID 43900424
4-fluoro-N-[(2S)-3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl]benzamide
CID 9104538
2-[(4-fluorophenyl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 43083712
2-[(2S)-2-[(4-fluorobenzoyl)amino]-3-morpholin-4-yl-3-oxopropoxy]ethyl methanesulfonate;4-fluoro-N-[(2S)-3-[3-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]propoxy]-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine
CID 157231813
N-methyl-N-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)oxyphenyl]methanesulfonamide
CID 56922571
N-(4-ethylphenyl)-N-(1-morpholin-4-yl-1-oxopropan-2-yl)methanesulfonamide
CID 50944900
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 2-(4-fluorophenoxy)acetate
CID 47009421
N-[2-(4-fluorophenyl)ethyl]-N-(2-morpholin-4-yl-2-oxoethyl)methanesulfonamide
CID 113152017
2-(4-fluorophenoxy)-N-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]acetamide
CID 94822842

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).