2-[2-[4-(4-fluorophenyl)phenyl]-1,1-dioxothian-2-yl]-N-(oxan-2-yloxy)acetamide

C24H28FNO5S — CID 54273638

IUPAC2-[2-[4-(4-fluorophenyl)phenyl]-1,1-dioxothian-2-yl]-N-(oxan-2-yloxy)acetamide
SMILESO=C(CC1(c2ccc(-c3ccc(F)cc3)cc2)CCCCS1(=O)=O)NOC1CCCCO1
InChIInChI=1S/C24H28FNO5S/c25-21-12-8-19(9-13-21)18-6-10-20(11-7-18)24(14-2-4-16-32(24,28)29)17-22(27)26-31-23-5-1-3-15-30-23/h6-13,23H,1-5,14-17H2,(H,26,27)
InChIKeyRLWNILRJJIYKLQ-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.25
Rot. Bonds6

About 2-[2-[4-(4-fluorophenyl)phenyl]-1,1-dioxothian-2-yl]-N-(oxan-2-yloxy)acetamide

2-[2-[4-(4-fluorophenyl)phenyl]-1,1-dioxothian-2-yl]-N-(oxan-2-yloxy)acetamide (PubChem CID 54273638) has the molecular formula C24H28FNO5S and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-[2-[4-(4-fluorophenyl)phenyl]-1,1-dioxothian-2-yl]-N-(oxan-2-yloxy)acetamide.

Molecular Properties

Compound Name2-[2-[4-(4-fluorophenyl)phenyl]-1,1-dioxothian-2-yl]-N-(oxan-2-yloxy)acetamide
PubChem CID54273638
Molecular FormulaC24H28FNO5S
Molecular Weight461.56 g/mol
Exact Mass461.17
IUPAC Name2-[2-[4-(4-fluorophenyl)phenyl]-1,1-dioxothian-2-yl]-N-(oxan-2-yloxy)acetamide
SMILESO=C(CC1(c2ccc(-c3ccc(F)cc3)cc2)CCCCS1(=O)=O)NOC1CCCCO1
InChIInChI=1S/C24H28FNO5S/c25-21-12-8-19(9-13-21)18-6-10-20(11-7-18)24(14-2-4-16-32(24,28)29)17-22(27)26-31-23-5-1-3-15-30-23/h6-13,23H,1-5,14-17H2,(H,26,27)
InChIKeyRLWNILRJJIYKLQ-UHFFFAOYSA-N
XLogP4.25
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 17925292
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CID 54352321
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CID 57098971
CID 57098971
CID 58623075
CID 58623075
CID 58623258
CID 58623258
CID 58623260
CID 58623260
CID 58623274
CID 58623274
CID 86668758
CID 86668758
CID 88066615
CID 88066615
CID 142651865
CID 142651865
CID 142845938
CID 142845938
CID 141952155
CID 141952155

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-fluorophenyl)phenyl]-1,1-dioxothian-2-yl]-N-(oxan-2-yloxy)acetamide?
The IUPAC name of 2-[2-[4-(4-fluorophenyl)phenyl]-1,1-dioxothian-2-yl]-N-(oxan-2-yloxy)acetamide (CID 54273638) is 2-[2-[4-(4-fluorophenyl)phenyl]-1,1-dioxothian-2-yl]-N-(oxan-2-yloxy)acetamide.
What is the SMILES notation for 2-[2-[4-(4-fluorophenyl)phenyl]-1,1-dioxothian-2-yl]-N-(oxan-2-yloxy)acetamide?
The canonical SMILES for 2-[2-[4-(4-fluorophenyl)phenyl]-1,1-dioxothian-2-yl]-N-(oxan-2-yloxy)acetamide is O=C(CC1(c2ccc(-c3ccc(F)cc3)cc2)CCCCS1(=O)=O)NOC1CCCCO1.
What is the InChIKey of 2-[2-[4-(4-fluorophenyl)phenyl]-1,1-dioxothian-2-yl]-N-(oxan-2-yloxy)acetamide?
The InChIKey is RLWNILRJJIYKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO5S/c25-21-12-8-19(9-13-21)18-6-10-20(11-7-18)24(14-2-4-16-32(24,28)29)17-22(27)26-31-23-5-1-3-15-30-23/h6-13,23H,1-5,14-17H2,(H,26,27).
What are the key properties of 2-[2-[4-(4-fluorophenyl)phenyl]-1,1-dioxothian-2-yl]-N-(oxan-2-yloxy)acetamide?
2-[2-[4-(4-fluorophenyl)phenyl]-1,1-dioxothian-2-yl]-N-(oxan-2-yloxy)acetamide has a molecular weight of 461.56 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-fluorophenyl)phenyl]-1,1-dioxothian-2-yl]-N-(oxan-2-yloxy)acetamide is sourced from PubChem (CID 54273638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).