2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[2-(3-fluorophenoxy)phenyl]acetamide

C24H17FN2O4S — CID 52725320

IUPAC2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[2-(3-fluorophenoxy)phenyl]acetamide
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccccc1Oc1cccc(F)c1
InChIInChI=1S/C24H17FN2O4S/c25-17-8-5-9-18(14-17)31-21-12-2-1-10-19(21)26-23(28)15-27-20-11-3-6-16-7-4-13-22(24(16)20)32(27,29)30/h1-14H,15H2,(H,26,28)
InChIKeyFSVYCIPTPPARAT-UHFFFAOYSA-N
MW448.48 g/mol
LogP4.92
Rot. Bonds5

About 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[2-(3-fluorophenoxy)phenyl]acetamide

2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[2-(3-fluorophenoxy)phenyl]acetamide (PubChem CID 52725320) has the molecular formula C24H17FN2O4S and a molecular weight of 448.48 g/mol. Its IUPAC name is 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[2-(3-fluorophenoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[2-(3-fluorophenoxy)phenyl]acetamide
PubChem CID52725320
Molecular FormulaC24H17FN2O4S
Molecular Weight448.48 g/mol
Exact Mass448.09
IUPAC Name2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[2-(3-fluorophenoxy)phenyl]acetamide
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccccc1Oc1cccc(F)c1
InChIInChI=1S/C24H17FN2O4S/c25-17-8-5-9-18(14-17)31-21-12-2-1-10-19(21)26-23(28)15-27-20-11-3-6-16-7-4-13-22(24(16)20)32(27,29)30/h1-14H,15H2,(H,26,28)
InChIKeyFSVYCIPTPPARAT-UHFFFAOYSA-N
XLogP4.92
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(5-fluoro-2-methylphenyl)acetamide
CID 7961520
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(4-methoxyphenyl)acetamide
CID 1016562
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(2-ethylsulfonylphenyl)acetamide
CID 55613258
N-(3-cyclopentyloxyphenyl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 30806938
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 2689441
N-(2-butan-2-ylphenyl)-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 4809449
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-methoxyacetamide
CID 47129391
N-(4-anilinophenyl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 46554378
2-(3,5-dimethylpyrazol-1-yl)-N-[2-(3-fluorophenoxy)phenyl]acetamide
CID 52725356
2-(cyclopropylmethylamino)-N-[2-(3-fluorophenoxy)phenyl]acetamide;hydrochloride
CID 119745784
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 3905092
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-pyrimidin-4-ylacetamide
CID 167915697

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[2-(3-fluorophenoxy)phenyl]acetamide?
The IUPAC name of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[2-(3-fluorophenoxy)phenyl]acetamide (CID 52725320) is 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[2-(3-fluorophenoxy)phenyl]acetamide.
What is the SMILES notation for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[2-(3-fluorophenoxy)phenyl]acetamide?
The canonical SMILES for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[2-(3-fluorophenoxy)phenyl]acetamide is O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccccc1Oc1cccc(F)c1.
What is the InChIKey of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[2-(3-fluorophenoxy)phenyl]acetamide?
The InChIKey is FSVYCIPTPPARAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN2O4S/c25-17-8-5-9-18(14-17)31-21-12-2-1-10-19(21)26-23(28)15-27-20-11-3-6-16-7-4-13-22(24(16)20)32(27,29)30/h1-14H,15H2,(H,26,28).
What are the key properties of 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[2-(3-fluorophenoxy)phenyl]acetamide?
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[2-(3-fluorophenoxy)phenyl]acetamide has a molecular weight of 448.48 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[2-(3-fluorophenoxy)phenyl]acetamide is sourced from PubChem (CID 52725320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).