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

C13H15N3O6S — CID 11580929

IUPAC4-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]hydrazinyl]benzenesulfonamide
SMILESCC1(C)OC(=O)C(=CNNc2ccc(S(N)(=O)=O)cc2)C(=O)O1
InChIInChI=1S/C13H15N3O6S/c1-13(2)21-11(17)10(12(18)22-13)7-15-16-8-3-5-9(6-4-8)23(14,19)20/h3-7,15-16H,1-2H3,(H2,14,19,20)
InChIKeyWBEALNJXJFLWSU-UHFFFAOYSA-N
MW341.35 g/mol
LogP-0.03
Rot. Bonds4

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

4-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]hydrazinyl]benzenesulfonamide (PubChem CID 11580929) has the molecular formula C13H15N3O6S and a molecular weight of 341.35 g/mol. Its IUPAC name is 4-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]hydrazinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]hydrazinyl]benzenesulfonamide
PubChem CID11580929
Molecular FormulaC13H15N3O6S
Molecular Weight341.35 g/mol
Exact Mass341.07
IUPAC Name4-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]hydrazinyl]benzenesulfonamide
SMILESCC1(C)OC(=O)C(=CNNc2ccc(S(N)(=O)=O)cc2)C(=O)O1
InChIInChI=1S/C13H15N3O6S/c1-13(2)21-11(17)10(12(18)22-13)7-15-16-8-3-5-9(6-4-8)23(14,19)20/h3-7,15-16H,1-2H3,(H2,14,19,20)
InChIKeyWBEALNJXJFLWSU-UHFFFAOYSA-N
XLogP-0.03
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 5-0.03
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]hydrazinyl]benzenesulfonamide?
The IUPAC name of 4-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]hydrazinyl]benzenesulfonamide (CID 11580929) is 4-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]hydrazinyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]hydrazinyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]hydrazinyl]benzenesulfonamide is CC1(C)OC(=O)C(=CNNc2ccc(S(N)(=O)=O)cc2)C(=O)O1.
What is the InChIKey of 4-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]hydrazinyl]benzenesulfonamide?
The InChIKey is WBEALNJXJFLWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O6S/c1-13(2)21-11(17)10(12(18)22-13)7-15-16-8-3-5-9(6-4-8)23(14,19)20/h3-7,15-16H,1-2H3,(H2,14,19,20).
What are the key properties of 4-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]hydrazinyl]benzenesulfonamide?
4-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]hydrazinyl]benzenesulfonamide has a molecular weight of 341.35 g/mol, XLogP of -0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]hydrazinyl]benzenesulfonamide is sourced from PubChem (CID 11580929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).