(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)methanesulfonic acid

C12H12N2O6S — CID 90362083

IUPAC(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)methanesulfonic acid
SMILESO=C1NC(=O)N(CS(=O)(=O)O)C(=O)C1Cc1ccccc1
InChIInChI=1S/C12H12N2O6S/c15-10-9(6-8-4-2-1-3-5-8)11(16)14(12(17)13-10)7-21(18,19)20/h1-5,9H,6-7H2,(H,13,15,17)(H,18,19,20)
InChIKeyNCWCIWWWGVVJGO-UHFFFAOYSA-N
MW312.30 g/mol
LogP-0.23
Rot. Bonds4

About (5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)methanesulfonic acid

(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)methanesulfonic acid (PubChem CID 90362083) has the molecular formula C12H12N2O6S and a molecular weight of 312.30 g/mol. Its IUPAC name is (5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)methanesulfonic acid.

Molecular Properties

Compound Name(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)methanesulfonic acid
PubChem CID90362083
Molecular FormulaC12H12N2O6S
Molecular Weight312.30 g/mol
Exact Mass312.04
IUPAC Name(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)methanesulfonic acid
SMILESO=C1NC(=O)N(CS(=O)(=O)O)C(=O)C1Cc1ccccc1
InChIInChI=1S/C12H12N2O6S/c15-10-9(6-8-4-2-1-3-5-8)11(16)14(12(17)13-10)7-21(18,19)20/h1-5,9H,6-7H2,(H,13,15,17)(H,18,19,20)
InChIKeyNCWCIWWWGVVJGO-UHFFFAOYSA-N
XLogP-0.23
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)methanesulfonic acid 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

5-benzyl-1-propyl-1,3-diazinane-2,4,6-trione
CID 91699920
2-(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)ethyl N-[[3-[[2-(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)ethoxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 121432773
4-[(2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-3-yl)methyl]benzenesulfonic acid
CID 118360993
1-(3-phenylpropyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 115946971
5-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]phenyl]methyl]-1,3-diazinane-2,4,6-trione
CID 101232525
2-[[2,4,6-trioxo-5-[(3-phenylmethoxyphenyl)methyl]-1,3-diazinan-1-yl]methoxy]ethyl acetate
CID 10455915
(5S)-5-[(4-methoxyphenyl)methyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7272193
(3S,6S)-6-benzyl-1-methyl-3-propan-2-yl-1,4-diazepane-2,5,7-trione
CID 139584922
(5S)-5-benzyl-1-methylimidazolidine-2,4-dione
CID 165148051
phenylmethanesulfonic acid;phosphane
CID 173374603
alumane;phenylmethanesulfonic acid
CID 174435213
3-benzyl-1-hydroxy-4-iminopyrrolidine-2,5-dione
CID 151573123

Frequently Asked Questions

What is the IUPAC name of (5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)methanesulfonic acid?
The IUPAC name of (5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)methanesulfonic acid (CID 90362083) is (5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)methanesulfonic acid.
What is the SMILES notation for (5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)methanesulfonic acid?
The canonical SMILES for (5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)methanesulfonic acid is O=C1NC(=O)N(CS(=O)(=O)O)C(=O)C1Cc1ccccc1.
What is the InChIKey of (5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)methanesulfonic acid?
The InChIKey is NCWCIWWWGVVJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6S/c15-10-9(6-8-4-2-1-3-5-8)11(16)14(12(17)13-10)7-21(18,19)20/h1-5,9H,6-7H2,(H,13,15,17)(H,18,19,20).
What are the key properties of (5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)methanesulfonic acid?
(5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)methanesulfonic acid has a molecular weight of 312.30 g/mol, XLogP of -0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzyl-2,4,6-trioxo-1,3-diazinan-1-yl)methanesulfonic acid is sourced from PubChem (CID 90362083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).