2-(1,1-dioxothiolan-3-yl)-N-(3-methyl-1-phenylbutyl)acetamide

C17H25NO3S — CID 78813624

IUPAC2-(1,1-dioxothiolan-3-yl)-N-(3-methyl-1-phenylbutyl)acetamide
SMILESCC(C)CC(NC(=O)CC1CCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C17H25NO3S/c1-13(2)10-16(15-6-4-3-5-7-15)18-17(19)11-14-8-9-22(20,21)12-14/h3-7,13-14,16H,8-12H2,1-2H3,(H,18,19)
InChIKeyGUPVFIZAKXJLAL-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.71
Rot. Bonds6

About 2-(1,1-dioxothiolan-3-yl)-N-(3-methyl-1-phenylbutyl)acetamide

2-(1,1-dioxothiolan-3-yl)-N-(3-methyl-1-phenylbutyl)acetamide (PubChem CID 78813624) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-N-(3-methyl-1-phenylbutyl)acetamide.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-N-(3-methyl-1-phenylbutyl)acetamide
PubChem CID78813624
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name2-(1,1-dioxothiolan-3-yl)-N-(3-methyl-1-phenylbutyl)acetamide
SMILESCC(C)CC(NC(=O)CC1CCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C17H25NO3S/c1-13(2)10-16(15-6-4-3-5-7-15)18-17(19)11-14-8-9-22(20,21)12-14/h3-7,13-14,16H,8-12H2,1-2H3,(H,18,19)
InChIKeyGUPVFIZAKXJLAL-UHFFFAOYSA-N
XLogP2.71
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzhydryl-2-(1,1-dioxothiolan-3-yl)acetamide
CID 17408993
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3S)-3-phenylbutyl]acetamide
CID 95281062
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3S)-3-phenylbutyl]acetamide
CID 95281064
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-4-methylpentanoic acid
CID 21179604
2-(1,1-dioxothiolan-3-yl)-N-propan-2-ylacetamide
CID 171049196
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2,2-diphenylacetohydrazide
CID 55416475
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9369701
N-[1-(3,4-dichlorophenyl)ethyl]-2-(1,1-dioxothiolan-3-yl)acetamide
CID 55394808
N-[(1S)-3-methyl-1-phenylbutyl]-3,3-diphenylpropanamide
CID 38003610
N-(3-methyl-1-phenylbutyl)benzamide
CID 46770250
2-(1,1-dioxothiolan-3-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]acetamide
CID 79252269
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 43649111

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-(3-methyl-1-phenylbutyl)acetamide?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-N-(3-methyl-1-phenylbutyl)acetamide (CID 78813624) is 2-(1,1-dioxothiolan-3-yl)-N-(3-methyl-1-phenylbutyl)acetamide.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-N-(3-methyl-1-phenylbutyl)acetamide?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-N-(3-methyl-1-phenylbutyl)acetamide is CC(C)CC(NC(=O)CC1CCS(=O)(=O)C1)c1ccccc1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-N-(3-methyl-1-phenylbutyl)acetamide?
The InChIKey is GUPVFIZAKXJLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-13(2)10-16(15-6-4-3-5-7-15)18-17(19)11-14-8-9-22(20,21)12-14/h3-7,13-14,16H,8-12H2,1-2H3,(H,18,19).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-N-(3-methyl-1-phenylbutyl)acetamide?
2-(1,1-dioxothiolan-3-yl)-N-(3-methyl-1-phenylbutyl)acetamide has a molecular weight of 323.46 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-N-(3-methyl-1-phenylbutyl)acetamide is sourced from PubChem (CID 78813624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).