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

C16H16N2O5S — CID 78459634

IUPACnaphthalen-2-yl 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate
SMILESCN1CC(S(=O)(=O)Oc2ccc3ccccc3c2)C(=O)N(C)C1=O
InChIInChI=1S/C16H16N2O5S/c1-17-10-14(15(19)18(2)16(17)20)24(21,22)23-13-8-7-11-5-3-4-6-12(11)9-13/h3-9,14H,10H2,1-2H3
InChIKeyISWZUOKASOATFP-UHFFFAOYSA-N
MW348.38 g/mol
LogP1.44
Rot. Bonds3

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

naphthalen-2-yl 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate (PubChem CID 78459634) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is naphthalen-2-yl 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate.

Molecular Properties

Compound Namenaphthalen-2-yl 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate
PubChem CID78459634
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Namenaphthalen-2-yl 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate
SMILESCN1CC(S(=O)(=O)Oc2ccc3ccccc3c2)C(=O)N(C)C1=O
InChIInChI=1S/C16H16N2O5S/c1-17-10-14(15(19)18(2)16(17)20)24(21,22)23-13-8-7-11-5-3-4-6-12(11)9-13/h3-9,14H,10H2,1-2H3
InChIKeyISWZUOKASOATFP-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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Related Compounds

CID 7197015
CID 7197015
CID 7197028
CID 7197028
CID 22415106
CID 22415106
CID 7475291
CID 7475291
CID 7475308
CID 7475308
CID 78459636
CID 78459636
CID 78459645
CID 78459645
CID 78459646
CID 78459646
CID 78459650
CID 78459650
CID 78459652
CID 78459652

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate?
The IUPAC name of naphthalen-2-yl 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate (CID 78459634) is naphthalen-2-yl 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate.
What is the SMILES notation for naphthalen-2-yl 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate?
The canonical SMILES for naphthalen-2-yl 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate is CN1CC(S(=O)(=O)Oc2ccc3ccccc3c2)C(=O)N(C)C1=O.
What is the InChIKey of naphthalen-2-yl 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate?
The InChIKey is ISWZUOKASOATFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-17-10-14(15(19)18(2)16(17)20)24(21,22)23-13-8-7-11-5-3-4-6-12(11)9-13/h3-9,14H,10H2,1-2H3.
What are the key properties of naphthalen-2-yl 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate?
naphthalen-2-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-2-yl 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate is sourced from PubChem (CID 78459634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).