[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate

C22H25FN2O6S — CID 2433423

IUPAC[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
SMILESCc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1F
InChIInChI=1S/C22H25FN2O6S/c1-16-2-6-18(14-20(16)23)24-21(26)15-31-22(27)9-5-17-3-7-19(8-4-17)32(28,29)25-10-12-30-13-11-25/h2-4,6-8,14H,5,9-13,15H2,1H3,(H,24,26)
InChIKeyGFAWDURVCJRASA-UHFFFAOYSA-N
MW464.52 g/mol
LogP2.27
Rot. Bonds8

About [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate (PubChem CID 2433423) has the molecular formula C22H25FN2O6S and a molecular weight of 464.52 g/mol. Its IUPAC name is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
PubChem CID2433423
Molecular FormulaC22H25FN2O6S
Molecular Weight464.52 g/mol
Exact Mass464.14
IUPAC Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
SMILESCc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1F
InChIInChI=1S/C22H25FN2O6S/c1-16-2-6-18(14-20(16)23)24-21(26)15-31-22(27)9-5-17-3-7-19(8-4-17)32(28,29)25-10-12-30-13-11-25/h2-4,6-8,14H,5,9-13,15H2,1H3,(H,24,26)
InChIKeyGFAWDURVCJRASA-UHFFFAOYSA-N
XLogP2.27
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate (CID 2433423) is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate.
What is the SMILES notation for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The canonical SMILES for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate is Cc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1F.
What is the InChIKey of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
The InChIKey is GFAWDURVCJRASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O6S/c1-16-2-6-18(14-20(16)23)24-21(26)15-31-22(27)9-5-17-3-7-19(8-4-17)32(28,29)25-10-12-30-13-11-25/h2-4,6-8,14H,5,9-13,15H2,1H3,(H,24,26).
What are the key properties of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate?
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate has a molecular weight of 464.52 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 2433423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).