N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-phenylmethoxypropanamide

C16H23NO4S — CID 60546311

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-3-phenylmethoxypropanamide
SMILESCCN(C(=O)CCOCc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H23NO4S/c1-2-17(15-9-11-22(19,20)13-15)16(18)8-10-21-12-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3
InChIKeyKEILUZFRIBACHZ-UHFFFAOYSA-N
MW325.43 g/mol
LogP1.63
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-phenylmethoxypropanamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-phenylmethoxypropanamide (PubChem CID 60546311) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-phenylmethoxypropanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-3-phenylmethoxypropanamide
PubChem CID60546311
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-3-phenylmethoxypropanamide
SMILESCCN(C(=O)CCOCc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H23NO4S/c1-2-17(15-9-11-22(19,20)13-15)16(18)8-10-21-12-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3
InChIKeyKEILUZFRIBACHZ-UHFFFAOYSA-N
XLogP1.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3-phenylsulfanylpropanamide
CID 94814769
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108945230
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methylpropanediamide
CID 108946063
1-benzyl-3-(1,1-dioxothiolan-3-yl)-1,3-diethylurea
CID 108988980
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-pyridin-2-ylpropanamide
CID 110389197
3-(2-aminophenyl)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide;hydrochloride
CID 120608067
5-[(1,1-dioxothiolan-3-yl)-ethylamino]-5-oxopentanoic acid
CID 43399752
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-ethylphenyl)-4-oxobutanamide
CID 134028550
methyl 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoate
CID 110755941
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(1H-pyrazol-4-yl)butanamide
CID 70710324
3-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
CID 8770076
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-methyl-4-(4-methylphenyl)pentanamide
CID 110297646

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-phenylmethoxypropanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-phenylmethoxypropanamide (CID 60546311) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-phenylmethoxypropanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-phenylmethoxypropanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-phenylmethoxypropanamide is CCN(C(=O)CCOCc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-phenylmethoxypropanamide?
The InChIKey is KEILUZFRIBACHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-2-17(15-9-11-22(19,20)13-15)16(18)8-10-21-12-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-phenylmethoxypropanamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-phenylmethoxypropanamide has a molecular weight of 325.43 g/mol, XLogP of 1.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-phenylmethoxypropanamide is sourced from PubChem (CID 60546311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).