2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]acetamide

C23H28FNO4S — CID 40961851

IUPAC2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H28FNO4S/c1-23(2,3)18-6-10-21(11-7-18)29-15-22(26)25(20-12-13-30(27,28)16-20)14-17-4-8-19(24)9-5-17/h4-11,20H,12-16H2,1-3H3/t20-/m0/s1
InChIKeyWYNFSGMLPGCVNH-FQEVSTJZSA-N
MW433.55 g/mol
LogP3.72
Rot. Bonds6

About 2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 40961851) has the molecular formula C23H28FNO4S and a molecular weight of 433.55 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID40961851
Molecular FormulaC23H28FNO4S
Molecular Weight433.55 g/mol
Exact Mass433.17
IUPAC Name2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCC(C)(C)c1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C23H28FNO4S/c1-23(2,3)18-6-10-21(11-7-18)29-15-22(26)25(20-12-13-30(27,28)16-20)14-17-4-8-19(24)9-5-17/h4-11,20H,12-16H2,1-3H3/t20-/m0/s1
InChIKeyWYNFSGMLPGCVNH-FQEVSTJZSA-N
XLogP3.72
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]acetamide with MolForge

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Related Compounds

2-(4-tert-butylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41065197
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)acetamide
CID 663596
2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 3937508
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 7123356
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 35525279
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)-N-[(4-fluorophenyl)methyl]-2-(2-methylphenoxy)acetamide
CID 18817893
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 3355244
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide
CID 4653805
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-phenoxyacetamide
CID 7461305
N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]acetamide
CID 17013262

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 40961851) is 2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]acetamide is CC(C)(C)c1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is WYNFSGMLPGCVNH-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28FNO4S/c1-23(2,3)18-6-10-21(11-7-18)29-15-22(26)25(20-12-13-30(27,28)16-20)14-17-4-8-19(24)9-5-17/h4-11,20H,12-16H2,1-3H3/t20-/m0/s1.
What are the key properties of 2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 433.55 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 40961851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).