4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]-N,N-dimethylbenzenesulfonamide

C22H23ClN2O3S — CID 162677032

IUPAC4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]-N,N-dimethylbenzenesulfonamide
SMILESCCC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(=O)(=O)N(C)C)cc2)c1C
InChIInChI=1S/C22H23ClN2O3S/c1-5-22(26)20-14-21(16-6-8-17(23)9-7-16)25(15(20)2)18-10-12-19(13-11-18)29(27,28)24(3)4/h6-14H,5H2,1-4H3
InChIKeyWDZUYFVSFKPGCT-UHFFFAOYSA-N
MW430.96 g/mol
LogP4.95
Rot. Bonds6

About 4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]-N,N-dimethylbenzenesulfonamide

4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 162677032) has the molecular formula C22H23ClN2O3S and a molecular weight of 430.96 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID162677032
Molecular FormulaC22H23ClN2O3S
Molecular Weight430.96 g/mol
Exact Mass430.11
IUPAC Name4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]-N,N-dimethylbenzenesulfonamide
SMILESCCC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(=O)(=O)N(C)C)cc2)c1C
InChIInChI=1S/C22H23ClN2O3S/c1-5-22(26)20-14-21(16-6-8-17(23)9-7-16)25(15(20)2)18-10-12-19(13-11-18)29(27,28)24(3)4/h6-14H,5H2,1-4H3
InChIKeyWDZUYFVSFKPGCT-UHFFFAOYSA-N
XLogP4.95
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 54.95
H-Bond Donors ≤ 50
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-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]-N,N-dimethylbenzenesulfonamide (CID 162677032) is 4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]-N,N-dimethylbenzenesulfonamide is CCC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(=O)(=O)N(C)C)cc2)c1C.
What is the InChIKey of 4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is WDZUYFVSFKPGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3S/c1-5-22(26)20-14-21(16-6-8-17(23)9-7-16)25(15(20)2)18-10-12-19(13-11-18)29(27,28)24(3)4/h6-14H,5H2,1-4H3.
What are the key properties of 4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]-N,N-dimethylbenzenesulfonamide?
4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 430.96 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 162677032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).