N'-(1,1-dioxothiolan-3-yl)-N-(3-fluorophenyl)-N'-methylpropanediamide

C14H17FN2O4S — CID 108949267

IUPACN'-(1,1-dioxothiolan-3-yl)-N-(3-fluorophenyl)-N'-methylpropanediamide
SMILESCN(C(=O)CC(=O)Nc1cccc(F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H17FN2O4S/c1-17(12-5-6-22(20,21)9-12)14(19)8-13(18)16-11-4-2-3-10(15)7-11/h2-4,7,12H,5-6,8-9H2,1H3,(H,16,18)
InChIKeyKKMQSKULFQASFP-UHFFFAOYSA-N
MW328.37 g/mol
LogP0.80
Rot. Bonds4

About N'-(1,1-dioxothiolan-3-yl)-N-(3-fluorophenyl)-N'-methylpropanediamide

N'-(1,1-dioxothiolan-3-yl)-N-(3-fluorophenyl)-N'-methylpropanediamide (PubChem CID 108949267) has the molecular formula C14H17FN2O4S and a molecular weight of 328.37 g/mol. Its IUPAC name is N'-(1,1-dioxothiolan-3-yl)-N-(3-fluorophenyl)-N'-methylpropanediamide.

Molecular Properties

Compound NameN'-(1,1-dioxothiolan-3-yl)-N-(3-fluorophenyl)-N'-methylpropanediamide
PubChem CID108949267
Molecular FormulaC14H17FN2O4S
Molecular Weight328.37 g/mol
Exact Mass328.09
IUPAC NameN'-(1,1-dioxothiolan-3-yl)-N-(3-fluorophenyl)-N'-methylpropanediamide
SMILESCN(C(=O)CC(=O)Nc1cccc(F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H17FN2O4S/c1-17(12-5-6-22(20,21)9-12)14(19)8-13(18)16-11-4-2-3-10(15)7-11/h2-4,7,12H,5-6,8-9H2,1H3,(H,16,18)
InChIKeyKKMQSKULFQASFP-UHFFFAOYSA-N
XLogP0.80
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(3-methylphenyl)propanediamide
CID 108949205
N'-(1,1-dioxothiolan-3-yl)-N-[2,6-di(propan-2-yl)phenyl]-N'-methylpropanediamide
CID 108949272
(3R)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 9090475
1-(1,1-dioxothiolan-3-yl)-3-(3-fluorophenyl)-1-(2-hydroxyethyl)urea
CID 75391286
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-fluorophenyl)-1-(2-hydroxyethyl)urea
CID 97246115
N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenoxy)-N-methylacetamide
CID 110755800
N-(3-acetamidophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108526481
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-fluorobenzoate
CID 2523853
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2-propan-2-ylphenyl)propanediamide
CID 108949220
N-(3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950152
N-(2,4-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide
CID 108949278
N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methylpropanediamide
CID 108949225

Frequently Asked Questions

What is the IUPAC name of N'-(1,1-dioxothiolan-3-yl)-N-(3-fluorophenyl)-N'-methylpropanediamide?
The IUPAC name of N'-(1,1-dioxothiolan-3-yl)-N-(3-fluorophenyl)-N'-methylpropanediamide (CID 108949267) is N'-(1,1-dioxothiolan-3-yl)-N-(3-fluorophenyl)-N'-methylpropanediamide.
What is the SMILES notation for N'-(1,1-dioxothiolan-3-yl)-N-(3-fluorophenyl)-N'-methylpropanediamide?
The canonical SMILES for N'-(1,1-dioxothiolan-3-yl)-N-(3-fluorophenyl)-N'-methylpropanediamide is CN(C(=O)CC(=O)Nc1cccc(F)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N'-(1,1-dioxothiolan-3-yl)-N-(3-fluorophenyl)-N'-methylpropanediamide?
The InChIKey is KKMQSKULFQASFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4S/c1-17(12-5-6-22(20,21)9-12)14(19)8-13(18)16-11-4-2-3-10(15)7-11/h2-4,7,12H,5-6,8-9H2,1H3,(H,16,18).
What are the key properties of N'-(1,1-dioxothiolan-3-yl)-N-(3-fluorophenyl)-N'-methylpropanediamide?
N'-(1,1-dioxothiolan-3-yl)-N-(3-fluorophenyl)-N'-methylpropanediamide has a molecular weight of 328.37 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,1-dioxothiolan-3-yl)-N-(3-fluorophenyl)-N'-methylpropanediamide is sourced from PubChem (CID 108949267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).