4-(2-methyl-5-phenyl-3-propanoylpyrrol-1-yl)benzenesulfonamide

C20H20N2O3S — CID 162676196

IUPAC4-(2-methyl-5-phenyl-3-propanoylpyrrol-1-yl)benzenesulfonamide
SMILESCCC(=O)c1cc(-c2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C20H20N2O3S/c1-3-20(23)18-13-19(15-7-5-4-6-8-15)22(14(18)2)16-9-11-17(12-10-16)26(21,24)25/h4-13H,3H2,1-2H3,(H2,21,24,25)
InChIKeyGYLPNTDXCNSFIO-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.69
Rot. Bonds5

About 4-(2-methyl-5-phenyl-3-propanoylpyrrol-1-yl)benzenesulfonamide

4-(2-methyl-5-phenyl-3-propanoylpyrrol-1-yl)benzenesulfonamide (PubChem CID 162676196) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 4-(2-methyl-5-phenyl-3-propanoylpyrrol-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-methyl-5-phenyl-3-propanoylpyrrol-1-yl)benzenesulfonamide
PubChem CID162676196
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name4-(2-methyl-5-phenyl-3-propanoylpyrrol-1-yl)benzenesulfonamide
SMILESCCC(=O)c1cc(-c2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C20H20N2O3S/c1-3-20(23)18-13-19(15-7-5-4-6-8-15)22(14(18)2)16-9-11-17(12-10-16)26(21,24)25/h4-13H,3H2,1-2H3,(H2,21,24,25)
InChIKeyGYLPNTDXCNSFIO-UHFFFAOYSA-N
XLogP3.69
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-5-phenyl-3-propanoylpyrrol-1-yl)benzenesulfonamide?
The IUPAC name of 4-(2-methyl-5-phenyl-3-propanoylpyrrol-1-yl)benzenesulfonamide (CID 162676196) is 4-(2-methyl-5-phenyl-3-propanoylpyrrol-1-yl)benzenesulfonamide.
What is the SMILES notation for 4-(2-methyl-5-phenyl-3-propanoylpyrrol-1-yl)benzenesulfonamide?
The canonical SMILES for 4-(2-methyl-5-phenyl-3-propanoylpyrrol-1-yl)benzenesulfonamide is CCC(=O)c1cc(-c2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C.
What is the InChIKey of 4-(2-methyl-5-phenyl-3-propanoylpyrrol-1-yl)benzenesulfonamide?
The InChIKey is GYLPNTDXCNSFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-3-20(23)18-13-19(15-7-5-4-6-8-15)22(14(18)2)16-9-11-17(12-10-16)26(21,24)25/h4-13H,3H2,1-2H3,(H2,21,24,25).
What are the key properties of 4-(2-methyl-5-phenyl-3-propanoylpyrrol-1-yl)benzenesulfonamide?
4-(2-methyl-5-phenyl-3-propanoylpyrrol-1-yl)benzenesulfonamide has a molecular weight of 368.46 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-5-phenyl-3-propanoylpyrrol-1-yl)benzenesulfonamide is sourced from PubChem (CID 162676196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).