naphthalen-1-yl 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate

C16H16N2O5S — CID 78459645

IUPACnaphthalen-1-yl 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate
SMILESCN1CC(S(=O)(=O)Oc2cccc3ccccc23)C(=O)N(C)C1=O
InChIInChI=1S/C16H16N2O5S/c1-17-10-14(15(19)18(2)16(17)20)24(21,22)23-13-9-5-7-11-6-3-4-8-12(11)13/h3-9,14H,10H2,1-2H3
InChIKeyMHYWMOKIKVHIOI-UHFFFAOYSA-N
MW348.38 g/mol
LogP1.44
Rot. Bonds3

About naphthalen-1-yl 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate

naphthalen-1-yl 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate (PubChem CID 78459645) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is naphthalen-1-yl 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate.

Molecular Properties

Compound Namenaphthalen-1-yl 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate
PubChem CID78459645
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Namenaphthalen-1-yl 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate
SMILESCN1CC(S(=O)(=O)Oc2cccc3ccccc23)C(=O)N(C)C1=O
InChIInChI=1S/C16H16N2O5S/c1-17-10-14(15(19)18(2)16(17)20)24(21,22)23-13-9-5-7-11-6-3-4-8-12(11)13/h3-9,14H,10H2,1-2H3
InChIKeyMHYWMOKIKVHIOI-UHFFFAOYSA-N
XLogP1.44
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate?
The IUPAC name of naphthalen-1-yl 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate (CID 78459645) is naphthalen-1-yl 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate.
What is the SMILES notation for naphthalen-1-yl 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate?
The canonical SMILES for naphthalen-1-yl 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate is CN1CC(S(=O)(=O)Oc2cccc3ccccc23)C(=O)N(C)C1=O.
What is the InChIKey of naphthalen-1-yl 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate?
The InChIKey is MHYWMOKIKVHIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-17-10-14(15(19)18(2)16(17)20)24(21,22)23-13-9-5-7-11-6-3-4-8-12(11)13/h3-9,14H,10H2,1-2H3.
What are the key properties of naphthalen-1-yl 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate?
naphthalen-1-yl 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate has a molecular weight of 348.38 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate is sourced from PubChem (CID 78459645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).