[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

C19H25FN2O8S2 — CID 3960270

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCCN(C(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H25FN2O8S2/c1-2-22(15-5-10-31(25,26)13-15)18(23)12-30-19(24)14-3-4-16(20)17(11-14)32(27,28)21-6-8-29-9-7-21/h3-4,11,15H,2,5-10,12-13H2,1H3
InChIKeyRZFWRNWUFBTUTE-UHFFFAOYSA-N
MW492.55 g/mol
LogP0.04
Rot. Bonds7

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 3960270) has the molecular formula C19H25FN2O8S2 and a molecular weight of 492.55 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID3960270
Molecular FormulaC19H25FN2O8S2
Molecular Weight492.55 g/mol
Exact Mass492.10
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCCN(C(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H25FN2O8S2/c1-2-22(15-5-10-31(25,26)13-15)18(23)12-30-19(24)14-3-4-16(20)17(11-14)32(27,28)21-6-8-29-9-7-21/h3-4,11,15H,2,5-10,12-13H2,1H3
InChIKeyRZFWRNWUFBTUTE-UHFFFAOYSA-N
XLogP0.04
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 3960270) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is CCN(C(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is RZFWRNWUFBTUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O8S2/c1-2-22(15-5-10-31(25,26)13-15)18(23)12-30-19(24)14-3-4-16(20)17(11-14)32(27,28)21-6-8-29-9-7-21/h3-4,11,15H,2,5-10,12-13H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 492.55 g/mol, XLogP of 0.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 3960270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).