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

C20H18Cl2N2O3S — CID 162644854

IUPAC4-[5-(2,4-dichlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide
SMILESCCC(=O)c1cc(-c2ccc(Cl)cc2Cl)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C20H18Cl2N2O3S/c1-3-20(25)17-11-19(16-9-4-13(21)10-18(16)22)24(12(17)2)14-5-7-15(8-6-14)28(23,26)27/h4-11H,3H2,1-2H3,(H2,23,26,27)
InChIKeyXQBDFJMVGYKEDH-UHFFFAOYSA-N
MW437.35 g/mol
LogP5.00
Rot. Bonds5

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

4-[5-(2,4-dichlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide (PubChem CID 162644854) has the molecular formula C20H18Cl2N2O3S and a molecular weight of 437.35 g/mol. Its IUPAC name is 4-[5-(2,4-dichlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(2,4-dichlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide
PubChem CID162644854
Molecular FormulaC20H18Cl2N2O3S
Molecular Weight437.35 g/mol
Exact Mass436.04
IUPAC Name4-[5-(2,4-dichlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide
SMILESCCC(=O)c1cc(-c2ccc(Cl)cc2Cl)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C20H18Cl2N2O3S/c1-3-20(25)17-11-19(16-9-4-13(21)10-18(16)22)24(12(17)2)14-5-7-15(8-6-14)28(23,26)27/h4-11H,3H2,1-2H3,(H2,23,26,27)
InChIKeyXQBDFJMVGYKEDH-UHFFFAOYSA-N
XLogP5.00
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.35
LogP ≤ 55.00
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-[5-(2,4-dichlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(2,4-dichlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide (CID 162644854) is 4-[5-(2,4-dichlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(2,4-dichlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(2,4-dichlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide is CCC(=O)c1cc(-c2ccc(Cl)cc2Cl)n(-c2ccc(S(N)(=O)=O)cc2)c1C.
What is the InChIKey of 4-[5-(2,4-dichlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide?
The InChIKey is XQBDFJMVGYKEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O3S/c1-3-20(25)17-11-19(16-9-4-13(21)10-18(16)22)24(12(17)2)14-5-7-15(8-6-14)28(23,26)27/h4-11H,3H2,1-2H3,(H2,23,26,27).
What are the key properties of 4-[5-(2,4-dichlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide?
4-[5-(2,4-dichlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide has a molecular weight of 437.35 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,4-dichlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 162644854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).