4-(1-methyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzenesulfonamide

C17H14N2O4S — CID 90654519

IUPAC4-(1-methyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzenesulfonamide
SMILESCN1C(=O)C(c2ccccc2)=C(c2ccc(S(N)(=O)=O)cc2)C1=O
InChIInChI=1S/C17H14N2O4S/c1-19-16(20)14(11-5-3-2-4-6-11)15(17(19)21)12-7-9-13(10-8-12)24(18,22)23/h2-10H,1H3,(H2,18,22,23)
InChIKeyJZPVHSMJZGYEJL-UHFFFAOYSA-N
MW342.38 g/mol
LogP1.24
Rot. Bonds3

About 4-(1-methyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzenesulfonamide

4-(1-methyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzenesulfonamide (PubChem CID 90654519) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is 4-(1-methyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(1-methyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzenesulfonamide
PubChem CID90654519
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name4-(1-methyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzenesulfonamide
SMILESCN1C(=O)C(c2ccccc2)=C(c2ccc(S(N)(=O)=O)cc2)C1=O
InChIInChI=1S/C17H14N2O4S/c1-19-16(20)14(11-5-3-2-4-6-11)15(17(19)21)12-7-9-13(10-8-12)24(18,22)23/h2-10H,1H3,(H2,18,22,23)
InChIKeyJZPVHSMJZGYEJL-UHFFFAOYSA-N
XLogP1.24
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 51.24
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-2,5-dioxo-4-phenylpyrrol-3-yl)benzenesulfonamide?
The IUPAC name of 4-(1-methyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzenesulfonamide (CID 90654519) is 4-(1-methyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-(1-methyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzenesulfonamide?
The canonical SMILES for 4-(1-methyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzenesulfonamide is CN1C(=O)C(c2ccccc2)=C(c2ccc(S(N)(=O)=O)cc2)C1=O.
What is the InChIKey of 4-(1-methyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzenesulfonamide?
The InChIKey is JZPVHSMJZGYEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-19-16(20)14(11-5-3-2-4-6-11)15(17(19)21)12-7-9-13(10-8-12)24(18,22)23/h2-10H,1H3,(H2,18,22,23).
What are the key properties of 4-(1-methyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzenesulfonamide?
4-(1-methyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzenesulfonamide has a molecular weight of 342.38 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzenesulfonamide is sourced from PubChem (CID 90654519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).