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

C20H19ClN2O3S — CID 162645668

IUPAC3-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide
SMILESCCC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2cccc(S(N)(=O)=O)c2)c1C
InChIInChI=1S/C20H19ClN2O3S/c1-3-20(24)18-12-19(14-7-9-15(21)10-8-14)23(13(18)2)16-5-4-6-17(11-16)27(22,25)26/h4-12H,3H2,1-2H3,(H2,22,25,26)
InChIKeyODDWOUOQLJVARC-UHFFFAOYSA-N
MW402.90 g/mol
LogP4.35
Rot. Bonds5

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

3-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide (PubChem CID 162645668) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide
PubChem CID162645668
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Name3-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide
SMILESCCC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2cccc(S(N)(=O)=O)c2)c1C
InChIInChI=1S/C20H19ClN2O3S/c1-3-20(24)18-12-19(14-7-9-15(21)10-8-14)23(13(18)2)16-5-4-6-17(11-16)27(22,25)26/h4-12H,3H2,1-2H3,(H2,22,25,26)
InChIKeyODDWOUOQLJVARC-UHFFFAOYSA-N
XLogP4.35
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.35
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 3-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 3-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide (CID 162645668) is 3-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 3-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide is CCC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2cccc(S(N)(=O)=O)c2)c1C.
What is the InChIKey of 3-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide?
The InChIKey is ODDWOUOQLJVARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-3-20(24)18-12-19(14-7-9-15(21)10-8-14)23(13(18)2)16-5-4-6-17(11-16)27(22,25)26/h4-12H,3H2,1-2H3,(H2,22,25,26).
What are the key properties of 3-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide?
3-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide has a molecular weight of 402.90 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 162645668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).