ethyl 3-[[(3S)-3-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypropyl]-methylamino]propanoate

C22H28FNO5S — CID 11316541

IUPACethyl 3-[[(3S)-3-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypropyl]-methylamino]propanoate
SMILESCCOC(=O)CCN(C)CC[C@H](OS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H28FNO5S/c1-4-28-22(25)14-16-24(3)15-13-21(18-7-9-19(23)10-8-18)29-30(26,27)20-11-5-17(2)6-12-20/h5-12,21H,4,13-16H2,1-3H3/t21-/m0/s1
InChIKeyITYYMXKNGIXNGK-NRFANRHFSA-N
MW437.53 g/mol
LogP3.86
Rot. Bonds11

About ethyl 3-[[(3S)-3-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypropyl]-methylamino]propanoate

ethyl 3-[[(3S)-3-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypropyl]-methylamino]propanoate (PubChem CID 11316541) has the molecular formula C22H28FNO5S and a molecular weight of 437.53 g/mol. Its IUPAC name is ethyl 3-[[(3S)-3-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypropyl]-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(3S)-3-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypropyl]-methylamino]propanoate
PubChem CID11316541
Molecular FormulaC22H28FNO5S
Molecular Weight437.53 g/mol
Exact Mass437.17
IUPAC Nameethyl 3-[[(3S)-3-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypropyl]-methylamino]propanoate
SMILESCCOC(=O)CCN(C)CC[C@H](OS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H28FNO5S/c1-4-28-22(25)14-16-24(3)15-13-21(18-7-9-19(23)10-8-18)29-30(26,27)20-11-5-17(2)6-12-20/h5-12,21H,4,13-16H2,1-3H3/t21-/m0/s1
InChIKeyITYYMXKNGIXNGK-NRFANRHFSA-N
XLogP3.86
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(3S)-3-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypropyl]-methylamino]propanoate?
The IUPAC name of ethyl 3-[[(3S)-3-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypropyl]-methylamino]propanoate (CID 11316541) is ethyl 3-[[(3S)-3-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypropyl]-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[[(3S)-3-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypropyl]-methylamino]propanoate?
The canonical SMILES for ethyl 3-[[(3S)-3-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypropyl]-methylamino]propanoate is CCOC(=O)CCN(C)CC[C@H](OS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-[[(3S)-3-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypropyl]-methylamino]propanoate?
The InChIKey is ITYYMXKNGIXNGK-NRFANRHFSA-N. The full InChI is InChI=1S/C22H28FNO5S/c1-4-28-22(25)14-16-24(3)15-13-21(18-7-9-19(23)10-8-18)29-30(26,27)20-11-5-17(2)6-12-20/h5-12,21H,4,13-16H2,1-3H3/t21-/m0/s1.
What are the key properties of ethyl 3-[[(3S)-3-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypropyl]-methylamino]propanoate?
ethyl 3-[[(3S)-3-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypropyl]-methylamino]propanoate has a molecular weight of 437.53 g/mol, XLogP of 3.86, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(3S)-3-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyloxypropyl]-methylamino]propanoate is sourced from PubChem (CID 11316541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).