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

C14H19Cl2N2O3S+ — CID 11929346

IUPAC[2-[[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium
SMILESC[NH+](CC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1Cl)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H18Cl2N2O3S/c1-18(6-10-2-4-11(15)5-3-10)7-14(19)17-13-9-22(20,21)8-12(13)16/h2-5,12-13H,6-9H2,1H3,(H,17,19)/p+1/t12-,13-/m0/s1
InChIKeyPEULBODEVXGWGN-STQMWFEESA-O
MW366.29 g/mol
LogP-0.12
Rot. Bonds5

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

[2-[[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium (PubChem CID 11929346) has the molecular formula C14H19Cl2N2O3S+ and a molecular weight of 366.29 g/mol. Its IUPAC name is [2-[[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-[[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium
PubChem CID11929346
Molecular FormulaC14H19Cl2N2O3S+
Molecular Weight366.29 g/mol
Exact Mass365.05
IUPAC Name[2-[[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium
SMILESC[NH+](CC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1Cl)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H18Cl2N2O3S/c1-18(6-10-2-4-11(15)5-3-10)7-14(19)17-13-9-22(20,21)8-12(13)16/h2-5,12-13H,6-9H2,1H3,(H,17,19)/p+1/t12-,13-/m0/s1
InChIKeyPEULBODEVXGWGN-STQMWFEESA-O
XLogP-0.12
TPSA67.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.29
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [2-[[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-chlorophenyl)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,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 11930205
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)propanamide
CID 115338863
N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(3,4-dimethoxyphenyl)acetamide
CID 41091120
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)propanamide
CID 78910672
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
CID 9251696
N-(4-chloro-1,1-dioxothiolan-3-yl)-4-ethylbenzamide
CID 78910767
2-[(4-bromophenyl)methyl-methylamino]-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]acetamide
CID 11929333
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,6-dichlorophenyl)sulfanylacetamide
CID 8621441
(2,4-dichlorophenyl)methyl-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylazanium
CID 9196799
2,4-dichloro-N-[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]benzamide
CID 7300612
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 2555475
4-chloro-N-(4-chloro-1,1-dioxothiolan-3-yl)-2-nitrobenzamide
CID 78910699

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium?
The IUPAC name of [2-[[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium (CID 11929346) is [2-[[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium.
What is the SMILES notation for [2-[[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium?
The canonical SMILES for [2-[[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium is C[NH+](CC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1Cl)Cc1ccc(Cl)cc1.
What is the InChIKey of [2-[[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium?
The InChIKey is PEULBODEVXGWGN-STQMWFEESA-O. The full InChI is InChI=1S/C14H18Cl2N2O3S/c1-18(6-10-2-4-11(15)5-3-10)7-14(19)17-13-9-22(20,21)8-12(13)16/h2-5,12-13H,6-9H2,1H3,(H,17,19)/p+1/t12-,13-/m0/s1.
What are the key properties of [2-[[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium?
[2-[[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium has a molecular weight of 366.29 g/mol, XLogP of -0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S,4R)-4-chloro-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-[(4-chlorophenyl)methyl]-methylazanium is sourced from PubChem (CID 11929346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).