4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzenesulfonamide

C15H17NO6S — CID 168599103

IUPAC4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C15H17NO6S/c1-15(2)21-13(17)12(14(18)22-15)9-10-5-7-11(8-6-10)23(19,20)16(3)4/h5-9H,1-4H3
InChIKeyNUTIBAUWJBSMOE-UHFFFAOYSA-N
MW339.37 g/mol
LogP1.16
Rot. Bonds3

About 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzenesulfonamide

4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 168599103) has the molecular formula C15H17NO6S and a molecular weight of 339.37 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID168599103
Molecular FormulaC15H17NO6S
Molecular Weight339.37 g/mol
Exact Mass339.08
IUPAC Name4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C15H17NO6S/c1-15(2)21-13(17)12(14(18)22-15)9-10-5-7-11(8-6-10)23(19,20)16(3)4/h5-9H,1-4H3
InChIKeyNUTIBAUWJBSMOE-UHFFFAOYSA-N
XLogP1.16
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzenesulfonamide (CID 168599103) is 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(C=C2C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is NUTIBAUWJBSMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO6S/c1-15(2)21-13(17)12(14(18)22-15)9-10-5-7-11(8-6-10)23(19,20)16(3)4/h5-9H,1-4H3.
What are the key properties of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzenesulfonamide?
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 339.37 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 168599103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).