[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]azanium

C14H19N4O3S+ — CID 9242944

IUPAC[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]azanium
SMILESCC[NH+](Cn1nnc2ccccc2c1=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H18N4O3S/c1-2-17(11-7-8-22(20,21)9-11)10-18-14(19)12-5-3-4-6-13(12)15-16-18/h3-6,11H,2,7-10H2,1H3/p+1/t11-/m0/s1
InChIKeyINMULHPKVYKGDC-NSHDSACASA-O
MW323.40 g/mol
LogP-1.16
Rot. Bonds4

About [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]azanium

[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]azanium (PubChem CID 9242944) has the molecular formula C14H19N4O3S+ and a molecular weight of 323.40 g/mol. Its IUPAC name is [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]azanium.

Molecular Properties

Compound Name[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]azanium
PubChem CID9242944
Molecular FormulaC14H19N4O3S+
Molecular Weight323.40 g/mol
Exact Mass323.12
IUPAC Name[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]azanium
SMILESCC[NH+](Cn1nnc2ccccc2c1=O)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H18N4O3S/c1-2-17(11-7-8-22(20,21)9-11)10-18-14(19)12-5-3-4-6-13(12)15-16-18/h3-6,11H,2,7-10H2,1H3/p+1/t11-/m0/s1
InChIKeyINMULHPKVYKGDC-NSHDSACASA-O
XLogP-1.16
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-1,2,3-benzotriazin-4-one
CID 34482247
cyclopropyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]-[(4-propan-2-ylphenyl)methyl]azanium
CID 9318213
N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 34667973
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 34667968
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 94006603
(1,1-dioxothiolan-3-yl)-diethylazanium chloride
CID 44891414
[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium
CID 9242923
3-[1-[(3S)-1,1-dioxothiolan-3-yl]sulfonylpiperidin-4-yl]-1,2,3-benzotriazin-4-one
CID 95807617
(4-methoxyphenyl)methyl-methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]azanium
CID 7911386
[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium
CID 9242790
N-cyclopropyl-N-ethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 39533398

Frequently Asked Questions

What is the IUPAC name of [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]azanium?
The IUPAC name of [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]azanium (CID 9242944) is [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]azanium.
What is the SMILES notation for [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]azanium?
The canonical SMILES for [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]azanium is CC[NH+](Cn1nnc2ccccc2c1=O)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]azanium?
The InChIKey is INMULHPKVYKGDC-NSHDSACASA-O. The full InChI is InChI=1S/C14H18N4O3S/c1-2-17(11-7-8-22(20,21)9-11)10-18-14(19)12-5-3-4-6-13(12)15-16-18/h3-6,11H,2,7-10H2,1H3/p+1/t11-/m0/s1.
What are the key properties of [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]azanium?
[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]azanium has a molecular weight of 323.40 g/mol, XLogP of -1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]azanium is sourced from PubChem (CID 9242944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).