4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide

C18H15N5O5S2 — CID 22786711

IUPAC4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
SMILESCc1ccc(-c2cnnc(SC3CC(=O)N(c4ccc(S(N)(=O)=O)cc4)C3=O)n2)o1
InChIInChI=1S/C18H15N5O5S2/c1-10-2-7-14(28-10)13-9-20-22-18(21-13)29-15-8-16(24)23(17(15)25)11-3-5-12(6-4-11)30(19,26)27/h2-7,9,15H,8H2,1H3,(H2,19,26,27)
InChIKeyKEOAPXXMDJKNFE-UHFFFAOYSA-N
MW445.48 g/mol
LogP1.51
Rot. Bonds5

About 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide

4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide (PubChem CID 22786711) has the molecular formula C18H15N5O5S2 and a molecular weight of 445.48 g/mol. Its IUPAC name is 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
PubChem CID22786711
Molecular FormulaC18H15N5O5S2
Molecular Weight445.48 g/mol
Exact Mass445.05
IUPAC Name4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
SMILESCc1ccc(-c2cnnc(SC3CC(=O)N(c4ccc(S(N)(=O)=O)cc4)C3=O)n2)o1
InChIInChI=1S/C18H15N5O5S2/c1-10-2-7-14(28-10)13-9-20-22-18(21-13)29-15-8-16(24)23(17(15)25)11-3-5-12(6-4-11)30(19,26)27/h2-7,9,15H,8H2,1H3,(H2,19,26,27)
InChIKeyKEOAPXXMDJKNFE-UHFFFAOYSA-N
XLogP1.51
TPSA149.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 22786675
[2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 22786782
3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 22786726
3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 22786738
ethyl 4-[2,5-dioxo-3-[1-[2-(4-sulfamoylphenyl)ethyl]benzimidazol-2-yl]sulfanylpyrrolidin-1-yl]benzoate
CID 138497256
(3R)-1-(4-fluorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 800303
(3S)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 2059029
(3R)-1-(4-bromophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyrrolidine-2,5-dione
CID 94188863
[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl] 2,6-dimethylmorpholine-4-carbodithioate
CID 87047584
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 2888938
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[[5-(1,3-benzodioxol-5-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 22786770
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[2,5-dioxo-3-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]sulfanyl]pyrrolidin-1-yl]benzoate
CID 22786800

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide (CID 22786711) is 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide is Cc1ccc(-c2cnnc(SC3CC(=O)N(c4ccc(S(N)(=O)=O)cc4)C3=O)n2)o1.
What is the InChIKey of 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
The InChIKey is KEOAPXXMDJKNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O5S2/c1-10-2-7-14(28-10)13-9-20-22-18(21-13)29-15-8-16(24)23(17(15)25)11-3-5-12(6-4-11)30(19,26)27/h2-7,9,15H,8H2,1H3,(H2,19,26,27).
What are the key properties of 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide?
4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide has a molecular weight of 445.48 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 22786711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).