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

C17H15NO7S — CID 1154580

IUPAC4-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl]benzenesulfonamide
SMILESCC1(C)OC(=O)C(=Cc2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)C(=O)O1
InChIInChI=1S/C17H15NO7S/c1-17(2)24-15(19)13(16(20)25-17)9-11-5-8-14(23-11)10-3-6-12(7-4-10)26(18,21)22/h3-9H,1-2H3,(H2,18,21,22)
InChIKeyWAJBQQZCOOAKIG-UHFFFAOYSA-N
MW377.37 g/mol
LogP1.81
Rot. Bonds3

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

4-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl]benzenesulfonamide (PubChem CID 1154580) has the molecular formula C17H15NO7S and a molecular weight of 377.37 g/mol. Its IUPAC name is 4-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl]benzenesulfonamide
PubChem CID1154580
Molecular FormulaC17H15NO7S
Molecular Weight377.37 g/mol
Exact Mass377.06
IUPAC Name4-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl]benzenesulfonamide
SMILESCC1(C)OC(=O)C(=Cc2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)C(=O)O1
InChIInChI=1S/C17H15NO7S/c1-17(2)24-15(19)13(16(20)25-17)9-11-5-8-14(23-11)10-3-6-12(7-4-10)26(18,21)22/h3-9H,1-2H3,(H2,18,21,22)
InChIKeyWAJBQQZCOOAKIG-UHFFFAOYSA-N
XLogP1.81
TPSA125.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 51.81
H-Bond Donors ≤ 51
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-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl]benzenesulfonamide (CID 1154580) is 4-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl]benzenesulfonamide is CC1(C)OC(=O)C(=Cc2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)C(=O)O1.
What is the InChIKey of 4-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl]benzenesulfonamide?
The InChIKey is WAJBQQZCOOAKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO7S/c1-17(2)24-15(19)13(16(20)25-17)9-11-5-8-14(23-11)10-3-6-12(7-4-10)26(18,21)22/h3-9H,1-2H3,(H2,18,21,22).
What are the key properties of 4-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl]benzenesulfonamide?
4-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl]benzenesulfonamide has a molecular weight of 377.37 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]furan-2-yl]benzenesulfonamide is sourced from PubChem (CID 1154580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).