[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate

C26H32FN3O6S — CID 4034696

IUPAC[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)NCCc1ccc(F)cc1
InChIInChI=1S/C26H32FN3O6S/c27-21-6-4-20(5-7-21)10-11-28-25(31)19-36-26(32)23-18-22(37(33,34)30-12-2-1-3-13-30)8-9-24(23)29-14-16-35-17-15-29/h4-9,18H,1-3,10-17,19H2,(H,28,31)
InChIKeyVPIGKJFHIVVXCS-UHFFFAOYSA-N
MW533.62 g/mol
LogP2.35
Rot. Bonds9

About [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 4034696) has the molecular formula C26H32FN3O6S and a molecular weight of 533.62 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
PubChem CID4034696
Molecular FormulaC26H32FN3O6S
Molecular Weight533.62 g/mol
Exact Mass533.20
IUPAC Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)NCCc1ccc(F)cc1
InChIInChI=1S/C26H32FN3O6S/c27-21-6-4-20(5-7-21)10-11-28-25(31)19-36-26(32)23-18-22(37(33,34)30-12-2-1-3-13-30)8-9-24(23)29-14-16-35-17-15-29/h4-9,18H,1-3,10-17,19H2,(H,28,31)
InChIKeyVPIGKJFHIVVXCS-UHFFFAOYSA-N
XLogP2.35
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.62
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate (CID 4034696) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate is O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)NCCc1ccc(F)cc1.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is VPIGKJFHIVVXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O6S/c27-21-6-4-20(5-7-21)10-11-28-25(31)19-36-26(32)23-18-22(37(33,34)30-12-2-1-3-13-30)8-9-24(23)29-14-16-35-17-15-29/h4-9,18H,1-3,10-17,19H2,(H,28,31).
What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate?
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 533.62 g/mol, XLogP of 2.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 4034696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).