4-[1-methyl-4-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]benzenesulfonamide

C18H16N2O4S — CID 90654520

IUPAC4-[1-methyl-4-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]benzenesulfonamide
SMILESCc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)C(=O)N(C)C2=O)cc1
InChIInChI=1S/C18H16N2O4S/c1-11-3-5-12(6-4-11)15-16(18(22)20(2)17(15)21)13-7-9-14(10-8-13)25(19,23)24/h3-10H,1-2H3,(H2,19,23,24)
InChIKeyOXAALOVFPGKLRN-UHFFFAOYSA-N
MW356.40 g/mol
LogP1.55
Rot. Bonds3

About 4-[1-methyl-4-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]benzenesulfonamide

4-[1-methyl-4-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]benzenesulfonamide (PubChem CID 90654520) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 4-[1-methyl-4-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-methyl-4-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]benzenesulfonamide
PubChem CID90654520
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name4-[1-methyl-4-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]benzenesulfonamide
SMILESCc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)C(=O)N(C)C2=O)cc1
InChIInChI=1S/C18H16N2O4S/c1-11-3-5-12(6-4-11)15-16(18(22)20(2)17(15)21)13-7-9-14(10-8-13)25(19,23)24/h3-10H,1-2H3,(H2,19,23,24)
InChIKeyOXAALOVFPGKLRN-UHFFFAOYSA-N
XLogP1.55
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-4-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]benzenesulfonamide?
The IUPAC name of 4-[1-methyl-4-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]benzenesulfonamide (CID 90654520) is 4-[1-methyl-4-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[1-methyl-4-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[1-methyl-4-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]benzenesulfonamide is Cc1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)C(=O)N(C)C2=O)cc1.
What is the InChIKey of 4-[1-methyl-4-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]benzenesulfonamide?
The InChIKey is OXAALOVFPGKLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-11-3-5-12(6-4-11)15-16(18(22)20(2)17(15)21)13-7-9-14(10-8-13)25(19,23)24/h3-10H,1-2H3,(H2,19,23,24).
What are the key properties of 4-[1-methyl-4-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]benzenesulfonamide?
4-[1-methyl-4-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]benzenesulfonamide has a molecular weight of 356.40 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-4-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]benzenesulfonamide is sourced from PubChem (CID 90654520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).