N-[(2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide

C13H16FNO3S — CID 134012637

IUPACN-[(2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide
SMILESCN(Cc1ccccc1F)C(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16FNO3S/c1-15(8-10-4-2-3-5-12(10)14)13(16)11-6-7-19(17,18)9-11/h2-5,11H,6-9H2,1H3
InChIKeyNCHCYJLILVBSQF-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.22
Rot. Bonds3

About N-[(2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide

N-[(2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide (PubChem CID 134012637) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide
PubChem CID134012637
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC NameN-[(2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide
SMILESCN(Cc1ccccc1F)C(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16FNO3S/c1-15(8-10-4-2-3-5-12(10)14)13(16)11-6-7-19(17,18)9-11/h2-5,11H,6-9H2,1H3
InChIKeyNCHCYJLILVBSQF-UHFFFAOYSA-N
XLogP1.22
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-1,1-dioxo-N-[(4-phenylphenyl)methyl]thiolane-3-carboxamide
CID 134054105
trans-(1S,3S)-3-[(2-fluorophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124557491
(1S,3R,4R)-4-amino-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylcyclohexane-1-carboxamide
CID 155919154
4-[(2-fluorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol
CID 60665827
N-[(2-fluorophenyl)methyl]-N-methylcarbamoyl chloride
CID 79886378
acetic acid;(1S,3R,4R)-4-amino-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylcyclohexane-1-carboxamide
CID 155972271
N-[(2-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 42890905
N-[(2-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 134040901
(3S)-N-methyl-1,1-dioxo-N-[(1-phenylpyrazol-4-yl)methyl]thiolane-3-carboxamide
CID 8962417
2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]benzamide
CID 40643577
(3S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 39996038
2-amino-N-[(2-fluorophenyl)methyl]-N-methylcyclopentane-1-carboxamide;hydrochloride
CID 119682173

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide (CID 134012637) is N-[(2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide is CN(Cc1ccccc1F)C(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide?
The InChIKey is NCHCYJLILVBSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-15(8-10-4-2-3-5-12(10)14)13(16)11-6-7-19(17,18)9-11/h2-5,11H,6-9H2,1H3.
What are the key properties of N-[(2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide?
N-[(2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide has a molecular weight of 285.34 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 134012637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).