3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-N-methylbenzenesulfonamide

C14H16N2O7S — CID 168540873

IUPAC3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(O)c(NC=C2C(=O)OC(C)(C)OC2=O)c1
InChIInChI=1S/C14H16N2O7S/c1-14(2)22-12(18)9(13(19)23-14)7-16-10-6-8(4-5-11(10)17)24(20,21)15-3/h4-7,15-17H,1-3H3
InChIKeyHCUTUBKQWFCLON-UHFFFAOYSA-N
MW356.36 g/mol
LogP0.43
Rot. Bonds4

About 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-N-methylbenzenesulfonamide

3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-N-methylbenzenesulfonamide (PubChem CID 168540873) has the molecular formula C14H16N2O7S and a molecular weight of 356.36 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-N-methylbenzenesulfonamide
PubChem CID168540873
Molecular FormulaC14H16N2O7S
Molecular Weight356.36 g/mol
Exact Mass356.07
IUPAC Name3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(O)c(NC=C2C(=O)OC(C)(C)OC2=O)c1
InChIInChI=1S/C14H16N2O7S/c1-14(2)22-12(18)9(13(19)23-14)7-16-10-6-8(4-5-11(10)17)24(20,21)15-3/h4-7,15-17H,1-3H3
InChIKeyHCUTUBKQWFCLON-UHFFFAOYSA-N
XLogP0.43
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-hydroxy-5-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540944
5-[[(4-hydroxynaphthalen-1-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537225
5-[[(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539688
N,N-dibutyl-4-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide
CID 168539657
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]naphthalene-2-sulfonic acid
CID 168511862
[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl] 4-methylbenzenesulfonate
CID 168540888
5-[(2-hydroxy-3,4-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537460
5-[[(3-hydroxy-2-pyridinyl)amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 15163571
5-[(2-benzoylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540797
2,2-dimethyl-5-[(4-methyl-2-methylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168540518
5-[(4-cyclopropylsulfonylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540429
tert-butyl 4-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylsulfonylphenyl]piperazine-1-carboxylate
CID 168540334

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-N-methylbenzenesulfonamide?
The IUPAC name of 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-N-methylbenzenesulfonamide (CID 168540873) is 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(O)c(NC=C2C(=O)OC(C)(C)OC2=O)c1.
What is the InChIKey of 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-N-methylbenzenesulfonamide?
The InChIKey is HCUTUBKQWFCLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O7S/c1-14(2)22-12(18)9(13(19)23-14)7-16-10-6-8(4-5-11(10)17)24(20,21)15-3/h4-7,15-17H,1-3H3.
What are the key properties of 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-N-methylbenzenesulfonamide?
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-N-methylbenzenesulfonamide has a molecular weight of 356.36 g/mol, XLogP of 0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-hydroxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 168540873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).