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

C21H22N2O3S — CID 162655208

IUPAC4-[2-methyl-5-(4-methylphenyl)-3-propanoylpyrrol-1-yl]benzenesulfonamide
SMILESCCC(=O)c1cc(-c2ccc(C)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C21H22N2O3S/c1-4-21(24)19-13-20(16-7-5-14(2)6-8-16)23(15(19)3)17-9-11-18(12-10-17)27(22,25)26/h5-13H,4H2,1-3H3,(H2,22,25,26)
InChIKeyWSUDEWXYBSTMRS-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.00
Rot. Bonds5

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

4-[2-methyl-5-(4-methylphenyl)-3-propanoylpyrrol-1-yl]benzenesulfonamide (PubChem CID 162655208) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 4-[2-methyl-5-(4-methylphenyl)-3-propanoylpyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-methyl-5-(4-methylphenyl)-3-propanoylpyrrol-1-yl]benzenesulfonamide
PubChem CID162655208
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name4-[2-methyl-5-(4-methylphenyl)-3-propanoylpyrrol-1-yl]benzenesulfonamide
SMILESCCC(=O)c1cc(-c2ccc(C)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C21H22N2O3S/c1-4-21(24)19-13-20(16-7-5-14(2)6-8-16)23(15(19)3)17-9-11-18(12-10-17)27(22,25)26/h5-13H,4H2,1-3H3,(H2,22,25,26)
InChIKeyWSUDEWXYBSTMRS-UHFFFAOYSA-N
XLogP4.00
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.00
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-(4-methylphenyl)-3-propanoylpyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[2-methyl-5-(4-methylphenyl)-3-propanoylpyrrol-1-yl]benzenesulfonamide (CID 162655208) is 4-[2-methyl-5-(4-methylphenyl)-3-propanoylpyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-methyl-5-(4-methylphenyl)-3-propanoylpyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-methyl-5-(4-methylphenyl)-3-propanoylpyrrol-1-yl]benzenesulfonamide is CCC(=O)c1cc(-c2ccc(C)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C.
What is the InChIKey of 4-[2-methyl-5-(4-methylphenyl)-3-propanoylpyrrol-1-yl]benzenesulfonamide?
The InChIKey is WSUDEWXYBSTMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-4-21(24)19-13-20(16-7-5-14(2)6-8-16)23(15(19)3)17-9-11-18(12-10-17)27(22,25)26/h5-13H,4H2,1-3H3,(H2,22,25,26).
What are the key properties of 4-[2-methyl-5-(4-methylphenyl)-3-propanoylpyrrol-1-yl]benzenesulfonamide?
4-[2-methyl-5-(4-methylphenyl)-3-propanoylpyrrol-1-yl]benzenesulfonamide has a molecular weight of 382.49 g/mol, XLogP of 4.00, 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-(4-methylphenyl)-3-propanoylpyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 162655208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).