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

C13H16FNO3S — CID 18157335

IUPACN-[2-(3-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(NCCc1cccc(F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16FNO3S/c14-12-3-1-2-10(8-12)4-6-15-13(16)11-5-7-19(17,18)9-11/h1-3,8,11H,4-7,9H2,(H,15,16)
InChIKeyKFBBTPDDDFSBHA-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.92
Rot. Bonds4

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

N-[2-(3-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 18157335) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
PubChem CID18157335
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC NameN-[2-(3-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(NCCc1cccc(F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16FNO3S/c14-12-3-1-2-10(8-12)4-6-15-13(16)11-5-7-19(17,18)9-11/h1-3,8,11H,4-7,9H2,(H,15,16)
InChIKeyKFBBTPDDDFSBHA-UHFFFAOYSA-N
XLogP0.92
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[[(3S)-1,1-dioxothiolane-3-carbonyl]amino]ethyl]benzoic acid
CID 124556787
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(3-fluorophenyl)ethyl]urea
CID 94017685
(2S,4S)-N-[2-(3-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120618703
N-[2-(3-fluorophenyl)ethyl]piperidine-3-carboxamide
CID 43566290
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111395840
1-(1,1-dioxothiolan-3-yl)-3-[2-(3-fluorophenyl)ethyl]-1-(2-methoxyethyl)urea
CID 108901231
N-[2-(2-methylphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 18156664
N-[2-(3-fluorophenyl)ethyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 32796393
N-[2-(3-fluorophenyl)ethyl]-2,2-dimethyloxane-4-carboxamide
CID 74244914
(3S)-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-1,1-dioxothiolane-3-carboxamide
CID 97184194
N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)acetamide
CID 51240347
N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-(3-fluorophenyl)acetamide
CID 110664939

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-[2-(3-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide (CID 18157335) is N-[2-(3-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-[2-(3-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-[2-(3-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide is O=C(NCCc1cccc(F)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[2-(3-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is KFBBTPDDDFSBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S/c14-12-3-1-2-10(8-12)4-6-15-13(16)11-5-7-19(17,18)9-11/h1-3,8,11H,4-7,9H2,(H,15,16).
What are the key properties of N-[2-(3-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide?
N-[2-(3-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 285.34 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 18157335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).