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

C13H14N2O6S — CID 17137609

IUPAC4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide
SMILESCC1(C)OC(=O)C(=CNc2ccc(S(N)(=O)=O)cc2)C(=O)O1
InChIInChI=1S/C13H14N2O6S/c1-13(2)20-11(16)10(12(17)21-13)7-15-8-3-5-9(6-4-8)22(14,18)19/h3-7,15H,1-2H3,(H2,14,18,19)
InChIKeyWTMCMTFEJDQVAZ-UHFFFAOYSA-N
MW326.33 g/mol
LogP0.47
Rot. Bonds3

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

4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide (PubChem CID 17137609) has the molecular formula C13H14N2O6S and a molecular weight of 326.33 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide
PubChem CID17137609
Molecular FormulaC13H14N2O6S
Molecular Weight326.33 g/mol
Exact Mass326.06
IUPAC Name4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide
SMILESCC1(C)OC(=O)C(=CNc2ccc(S(N)(=O)=O)cc2)C(=O)O1
InChIInChI=1S/C13H14N2O6S/c1-13(2)20-11(16)10(12(17)21-13)7-15-8-3-5-9(6-4-8)22(14,18)19/h3-7,15H,1-2H3,(H2,14,18,19)
InChIKeyWTMCMTFEJDQVAZ-UHFFFAOYSA-N
XLogP0.47
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 50.47
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'}

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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)methylamino]benzenesulfonamide?
The IUPAC name of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide (CID 17137609) is 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide.
What is the SMILES notation for 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide?
The canonical SMILES for 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide is CC1(C)OC(=O)C(=CNc2ccc(S(N)(=O)=O)cc2)C(=O)O1.
What is the InChIKey of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide?
The InChIKey is WTMCMTFEJDQVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6S/c1-13(2)20-11(16)10(12(17)21-13)7-15-8-3-5-9(6-4-8)22(14,18)19/h3-7,15H,1-2H3,(H2,14,18,19).
What are the key properties of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide?
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide has a molecular weight of 326.33 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzenesulfonamide is sourced from PubChem (CID 17137609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).