N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-ylphenoxy)acetamide

C22H26FNO4S — CID 35525279

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-ylphenoxy)acetamide
SMILESCC(C)c1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H26FNO4S/c1-16(2)18-5-9-21(10-6-18)28-14-22(25)24(20-11-12-29(26,27)15-20)13-17-3-7-19(23)8-4-17/h3-10,16,20H,11-15H2,1-2H3/t20-/m1/s1
InChIKeyXUWFBBKPNDEBIV-HXUWFJFHSA-N
MW419.52 g/mol
LogP3.54
Rot. Bonds7

About N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-ylphenoxy)acetamide

N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-ylphenoxy)acetamide (PubChem CID 35525279) has the molecular formula C22H26FNO4S and a molecular weight of 419.52 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-ylphenoxy)acetamide
PubChem CID35525279
Molecular FormulaC22H26FNO4S
Molecular Weight419.52 g/mol
Exact Mass419.16
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-ylphenoxy)acetamide
SMILESCC(C)c1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H26FNO4S/c1-16(2)18-5-9-21(10-6-18)28-14-22(25)24(20-11-12-29(26,27)15-20)13-17-3-7-19(23)8-4-17/h3-10,16,20H,11-15H2,1-2H3/t20-/m1/s1
InChIKeyXUWFBBKPNDEBIV-HXUWFJFHSA-N
XLogP3.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 7123356
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)acetamide
CID 663596
2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 40961851
2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 3937508
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 41020030
2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 18818107
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 7986144
N-(1,1-dioxothiolan-3-yl)-2-(2-nitrophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 3361975
N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-2-(2-methylphenoxy)acetamide
CID 18817893
N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-2-propan-2-ylphenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 3363405
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 3355244
N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)-N-[(4-fluorophenyl)methyl]propanamide
CID 18818033

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-ylphenoxy)acetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-ylphenoxy)acetamide (CID 35525279) is N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-ylphenoxy)acetamide is CC(C)c1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-ylphenoxy)acetamide?
The InChIKey is XUWFBBKPNDEBIV-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H26FNO4S/c1-16(2)18-5-9-21(10-6-18)28-14-22(25)24(20-11-12-29(26,27)15-20)13-17-3-7-19(23)8-4-17/h3-10,16,20H,11-15H2,1-2H3/t20-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-ylphenoxy)acetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-ylphenoxy)acetamide has a molecular weight of 419.52 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 35525279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).