[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium

C14H20FN2O3S+ — CID 9251696

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
SMILESC[NH+](CC(=O)N[C@H]1CCS(=O)(=O)C1)Cc1ccc(F)cc1
InChIInChI=1S/C14H19FN2O3S/c1-17(8-11-2-4-12(15)5-3-11)9-14(18)16-13-6-7-21(19,20)10-13/h2-5,13H,6-10H2,1H3,(H,16,18)/p+1/t13-/m0/s1
InChIKeyPARWYYWFQKHDFQ-ZDUSSCGKSA-O
MW315.39 g/mol
LogP-0.86
Rot. Bonds5

About [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium

[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium (PubChem CID 9251696) has the molecular formula C14H20FN2O3S+ and a molecular weight of 315.39 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
PubChem CID9251696
Molecular FormulaC14H20FN2O3S+
Molecular Weight315.39 g/mol
Exact Mass315.12
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
SMILESC[NH+](CC(=O)N[C@H]1CCS(=O)(=O)C1)Cc1ccc(F)cc1
InChIInChI=1S/C14H19FN2O3S/c1-17(8-11-2-4-12(15)5-3-11)9-14(18)16-13-6-7-21(19,20)10-13/h2-5,13H,6-10H2,1H3,(H,16,18)/p+1/t13-/m0/s1
InChIKeyPARWYYWFQKHDFQ-ZDUSSCGKSA-O
XLogP-0.86
TPSA67.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197489
(2,4-dichlorophenyl)methyl-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylazanium
CID 9196799
3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113121103
(4-fluorophenyl)methyl-methyl-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 8676651
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-fluorophenyl)methylsulfanyl]propanamide
CID 41089096
N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)acetamide
CID 51240347
N'-(1,1-dioxothiolan-3-yl)-N-[2-(4-fluorophenyl)ethyl]oxamide
CID 108526868
N-(1,1-dioxothiolan-3-yl)-2-(4-fluoro-N-propan-2-ylanilino)acetamide
CID 51103962
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)urea
CID 7236834
N-(1,1-dioxothiolan-3-yl)-2-(4-methylsulfonylphenyl)acetamide
CID 110771301

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium (CID 9251696) is [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium is C[NH+](CC(=O)N[C@H]1CCS(=O)(=O)C1)Cc1ccc(F)cc1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium?
The InChIKey is PARWYYWFQKHDFQ-ZDUSSCGKSA-O. The full InChI is InChI=1S/C14H19FN2O3S/c1-17(8-11-2-4-12(15)5-3-11)9-14(18)16-13-6-7-21(19,20)10-13/h2-5,13H,6-10H2,1H3,(H,16,18)/p+1/t13-/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium?
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium has a molecular weight of 315.39 g/mol, XLogP of -0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium is sourced from PubChem (CID 9251696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).