N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide

C13H12F3NO4S — CID 4615426

IUPACN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(N(C(=O)C(F)(F)F)C2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C13H12F3NO4S/c1-21-11-4-2-9(3-5-11)17(12(18)13(14,15)16)10-6-7-22(19,20)8-10/h2-7,10H,8H2,1H3
InChIKeyRDVDLYZEVAUIPH-UHFFFAOYSA-N
MW335.30 g/mol
LogP1.90
Rot. Bonds3

About N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide (PubChem CID 4615426) has the molecular formula C13H12F3NO4S and a molecular weight of 335.30 g/mol. Its IUPAC name is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide
PubChem CID4615426
Molecular FormulaC13H12F3NO4S
Molecular Weight335.30 g/mol
Exact Mass335.04
IUPAC NameN-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(N(C(=O)C(F)(F)F)C2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C13H12F3NO4S/c1-21-11-4-2-9(3-5-11)17(12(18)13(14,15)16)10-6-7-22(19,20)8-10/h2-7,10H,8H2,1H3
InChIKeyRDVDLYZEVAUIPH-UHFFFAOYSA-N
XLogP1.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluorophenyl)sulfonyl]-N-(4-methoxyphenyl)acetamide
CID 1486369
5-[(Dimethylamino)methylene]-3-(4-methoxyphenyl)-1lambda~6~,3-thiazolane-1,1,4-trione
CID 1478363
N-(4-ethoxyphenyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 2948221
2-(acetylamino)-N-(4-methoxyphenyl)-4-(methylsulfonyl)butanamide
CID 3236464
N-(1,1-dioxido-2,3-dihydrothien-3-yl)-N-(4-methoxyphenyl)pentanamide
CID 3237695
N-(1,1-dioxido-2,3-dihydrothien-3-yl)-N-(4-ethoxyphenyl)butanamide
CID 3245887
3-(4-methoxyphenyl)tetrahydrothieno[3,4-d][1,3]thiazol-2(3H)-one 5,5-dioxide
CID 11923600
N-(4-Methoxy-phenyl)-N-(2-oxo-2-pyrrolidin-1-yl-ethyl)-methanesulfonamide
CID 846487
N-(4-methoxyphenyl)-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)methanesulfonamide
CID 2890983
3,4-Bis(2-hydroxyethylsulfanyl)-1-[4-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 46907072
Isothiazolidine, 2-(p-methoxyphenyl)-, 1,1-dioxide
CID 52614
3-((4-Methoxyphenyl)amino)-1lambda6-thiolane-1,1-dione
CID 2856684

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide?
The IUPAC name of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide (CID 4615426) is N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide is COc1ccc(N(C(=O)C(F)(F)F)C2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide?
The InChIKey is RDVDLYZEVAUIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO4S/c1-21-11-4-2-9(3-5-11)17(12(18)13(14,15)16)10-6-7-22(19,20)8-10/h2-7,10H,8H2,1H3.
What are the key properties of N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide?
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide has a molecular weight of 335.30 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 4615426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).