5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]naphthalene-2-sulfonic acid

C17H15NO7S — CID 168511862

IUPAC5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]naphthalene-2-sulfonic acid
SMILESCC1(C)OC(=O)C(=CNc2cccc3cc(S(=O)(=O)O)ccc23)C(=O)O1
InChIInChI=1S/C17H15NO7S/c1-17(2)24-15(19)13(16(20)25-17)9-18-14-5-3-4-10-8-11(26(21,22)23)6-7-12(10)14/h3-9,18H,1-2H3,(H,21,22,23)
InChIKeyVANDOIMLKDMYFG-UHFFFAOYSA-N
MW377.37 g/mol
LogP2.22
Rot. Bonds3

About 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]naphthalene-2-sulfonic acid

5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]naphthalene-2-sulfonic acid (PubChem CID 168511862) has the molecular formula C17H15NO7S and a molecular weight of 377.37 g/mol. Its IUPAC name is 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]naphthalene-2-sulfonic acid
PubChem CID168511862
Molecular FormulaC17H15NO7S
Molecular Weight377.37 g/mol
Exact Mass377.06
IUPAC Name5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]naphthalene-2-sulfonic acid
SMILESCC1(C)OC(=O)C(=CNc2cccc3cc(S(=O)(=O)O)ccc23)C(=O)O1
InChIInChI=1S/C17H15NO7S/c1-17(2)24-15(19)13(16(20)25-17)9-18-14-5-3-4-10-8-11(26(21,22)23)6-7-12(10)14/h3-9,18H,1-2H3,(H,21,22,23)
InChIKeyVANDOIMLKDMYFG-UHFFFAOYSA-N
XLogP2.22
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]naphthalen-1-yl]acetamide
CID 168537701
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-N-methylbenzenesulfonamide
CID 168540873
5-[[(4-hydroxynaphthalen-1-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537225
ethane;5-(2-methylpropanoylamino)naphthalene-2-sulfonic acid
CID 163232972
5-[(2,3-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168541140
5-[(2-fluoro-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 162001291
5-[(2-chloro-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540827
[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl] 4-methylbenzenesulfonate
CID 168540888
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-nitrobenzenesulfonic acid
CID 168540910
1,6-NAPHTHALENEDISULFONIC ACID, DISODIUM SALT DIHYDRATE
CID 126960168
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylbenzamide
CID 168537335
5-[[3-chloro-2-(difluoromethoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168541138

Frequently Asked Questions

What is the IUPAC name of 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]naphthalene-2-sulfonic acid?
The IUPAC name of 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]naphthalene-2-sulfonic acid (CID 168511862) is 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]naphthalene-2-sulfonic acid.
What is the SMILES notation for 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]naphthalene-2-sulfonic acid?
The canonical SMILES for 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]naphthalene-2-sulfonic acid is CC1(C)OC(=O)C(=CNc2cccc3cc(S(=O)(=O)O)ccc23)C(=O)O1.
What is the InChIKey of 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]naphthalene-2-sulfonic acid?
The InChIKey is VANDOIMLKDMYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO7S/c1-17(2)24-15(19)13(16(20)25-17)9-18-14-5-3-4-10-8-11(26(21,22)23)6-7-12(10)14/h3-9,18H,1-2H3,(H,21,22,23).
What are the key properties of 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]naphthalene-2-sulfonic acid?
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]naphthalene-2-sulfonic acid has a molecular weight of 377.37 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]naphthalene-2-sulfonic acid is sourced from PubChem (CID 168511862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).