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

C14H16N4O4S — CID 94006603

IUPACN-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
SMILESO=C(Cn1nnc2ccccc2c1=O)NC[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H16N4O4S/c19-13(15-7-10-5-6-23(21,22)9-10)8-18-14(20)11-3-1-2-4-12(11)16-17-18/h1-4,10H,5-9H2,(H,15,19)/t10-/m0/s1
InChIKeyCJISYRYMQSFAKF-JTQLQIEISA-N
MW336.37 g/mol
LogP-0.66
Rot. Bonds4

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

N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide (PubChem CID 94006603) has the molecular formula C14H16N4O4S and a molecular weight of 336.37 g/mol. Its IUPAC name is N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide.

Molecular Properties

Compound NameN-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
PubChem CID94006603
Molecular FormulaC14H16N4O4S
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC NameN-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
SMILESO=C(Cn1nnc2ccccc2c1=O)NC[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H16N4O4S/c19-13(15-7-10-5-6-23(21,22)9-10)8-18-14(20)11-3-1-2-4-12(11)16-17-18/h1-4,10H,5-9H2,(H,15,19)/t10-/m0/s1
InChIKeyCJISYRYMQSFAKF-JTQLQIEISA-N
XLogP-0.66
TPSA111.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide 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-(benzotriazol-1-yl)-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 94006761
N-ethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2714444
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
N-hydroxy-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 99984183
N-(2-methylpropyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2110452
3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-1,2,3-benzotriazin-4-one
CID 34482247
N-[(1R)-1-cyclopropylethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 8879308
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 17441684
N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 36543473
[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]azanium
CID 9242944
N-(1-ethylpiperidin-4-yl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 36813609

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
The IUPAC name of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide (CID 94006603) is N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide.
What is the SMILES notation for N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
The canonical SMILES for N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide is O=C(Cn1nnc2ccccc2c1=O)NC[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
The InChIKey is CJISYRYMQSFAKF-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16N4O4S/c19-13(15-7-10-5-6-23(21,22)9-10)8-18-14(20)11-3-1-2-4-12(11)16-17-18/h1-4,10H,5-9H2,(H,15,19)/t10-/m0/s1.
What are the key properties of N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide?
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide has a molecular weight of 336.37 g/mol, XLogP of -0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide is sourced from PubChem (CID 94006603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).