(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenoxy)butanamide

C14H18FNO4S — CID 35181634

IUPAC(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenoxy)butanamide
SMILESCC[C@H](Oc1ccc(F)cc1)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H18FNO4S/c1-2-13(20-12-5-3-10(15)4-6-12)14(17)16-11-7-8-21(18,19)9-11/h3-6,11,13H,2,7-9H2,1H3,(H,16,17)/t11-,13-/m0/s1
InChIKeyLEOWBNOZDFTSRB-AAEUAGOBSA-N
MW315.37 g/mol
LogP1.29
Rot. Bonds5

About (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenoxy)butanamide

(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenoxy)butanamide (PubChem CID 35181634) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenoxy)butanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenoxy)butanamide
PubChem CID35181634
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Name(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenoxy)butanamide
SMILESCC[C@H](Oc1ccc(F)cc1)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H18FNO4S/c1-2-13(20-12-5-3-10(15)4-6-12)14(17)16-11-7-8-21(18,19)9-11/h3-6,11,13H,2,7-9H2,1H3,(H,16,17)/t11-,13-/m0/s1
InChIKeyLEOWBNOZDFTSRB-AAEUAGOBSA-N
XLogP1.29
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(2,3-dihydro-1H-inden-5-yloxy)-N-[(3R)-1,1-dioxothiolan-3-yl]butanamide
CID 35329287
(2R)-N-cyclohexyl-2-(4-fluorophenoxy)butanamide
CID 28569448
6-tert-butyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(4-fluorophenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18817737
(2R)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(4-fluorophenoxy)butanamide
CID 99131296
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-fluorophenyl)methylsulfanyl]propanamide
CID 41089096
N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111678230
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorobenzoyl)phenoxy]acetamide
CID 6601805
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8999083
3-[(3S)-1,1-dioxothiolan-3-yl]-1-[3-(4-fluorophenoxy)propyl]-1-methylurea
CID 94178071
N-cyclohexyl-2-[2-(4-fluorophenoxy)butanoylamino]benzamide
CID 43886444
N-[(3S)-1,1-dioxothiolan-3-yl]-4-propan-2-yloxybenzamide
CID 7164305
N-(1,1-dioxothiolan-3-yl)-2-(4-phenoxyphenoxy)propanamide
CID 18837889

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenoxy)butanamide?
The IUPAC name of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenoxy)butanamide (CID 35181634) is (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenoxy)butanamide.
What is the SMILES notation for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenoxy)butanamide?
The canonical SMILES for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenoxy)butanamide is CC[C@H](Oc1ccc(F)cc1)C(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenoxy)butanamide?
The InChIKey is LEOWBNOZDFTSRB-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-2-13(20-12-5-3-10(15)4-6-12)14(17)16-11-7-8-21(18,19)9-11/h3-6,11,13H,2,7-9H2,1H3,(H,16,17)/t11-,13-/m0/s1.
What are the key properties of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenoxy)butanamide?
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenoxy)butanamide has a molecular weight of 315.37 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenoxy)butanamide is sourced from PubChem (CID 35181634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).