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

C18H23FN2O8S2 — CID 4595703

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCN(C(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H23FN2O8S2/c1-20(14-4-9-30(24,25)12-14)17(22)11-29-18(23)13-2-3-15(19)16(10-13)31(26,27)21-5-7-28-8-6-21/h2-3,10,14H,4-9,11-12H2,1H3
InChIKeyRPFGODLTAJHBCE-UHFFFAOYSA-N
MW478.52 g/mol
LogP-0.35
Rot. Bonds6

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

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 4595703) has the molecular formula C18H23FN2O8S2 and a molecular weight of 478.52 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
PubChem CID4595703
Molecular FormulaC18H23FN2O8S2
Molecular Weight478.52 g/mol
Exact Mass478.09
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
SMILESCN(C(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H23FN2O8S2/c1-20(14-4-9-30(24,25)12-14)17(22)11-29-18(23)13-2-3-15(19)16(10-13)31(26,27)21-5-7-28-8-6-21/h2-3,10,14H,4-9,11-12H2,1H3
InChIKeyRPFGODLTAJHBCE-UHFFFAOYSA-N
XLogP-0.35
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 5-0.35
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)-methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate (CID 4595703) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is CN(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)-methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is RPFGODLTAJHBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O8S2/c1-20(14-4-9-30(24,25)12-14)17(22)11-29-18(23)13-2-3-15(19)16(10-13)31(26,27)21-5-7-28-8-6-21/h2-3,10,14H,4-9,11-12H2,1H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 478.52 g/mol, XLogP of -0.35, 6 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)-methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 4595703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).