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

C21H21ClN2O3S — CID 162648081

IUPAC4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]-N-methylbenzenesulfonamide
SMILESCCC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(=O)(=O)NC)cc2)c1C
InChIInChI=1S/C21H21ClN2O3S/c1-4-21(25)19-13-20(15-5-7-16(22)8-6-15)24(14(19)2)17-9-11-18(12-10-17)28(26,27)23-3/h5-13,23H,4H2,1-3H3
InChIKeyTXMAETGYNQOBJU-UHFFFAOYSA-N
MW416.93 g/mol
LogP4.61
Rot. Bonds6

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

4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]-N-methylbenzenesulfonamide (PubChem CID 162648081) has the molecular formula C21H21ClN2O3S and a molecular weight of 416.93 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]-N-methylbenzenesulfonamide
PubChem CID162648081
Molecular FormulaC21H21ClN2O3S
Molecular Weight416.93 g/mol
Exact Mass416.10
IUPAC Name4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]-N-methylbenzenesulfonamide
SMILESCCC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(=O)(=O)NC)cc2)c1C
InChIInChI=1S/C21H21ClN2O3S/c1-4-21(25)19-13-20(15-5-7-16(22)8-6-15)24(14(19)2)17-9-11-18(12-10-17)28(26,27)23-3/h5-13,23H,4H2,1-3H3
InChIKeyTXMAETGYNQOBJU-UHFFFAOYSA-N
XLogP4.61
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]-N-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]-N-methylbenzenesulfonamide (CID 162648081) is 4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]-N-methylbenzenesulfonamide is CCC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(=O)(=O)NC)cc2)c1C.
What is the InChIKey of 4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]-N-methylbenzenesulfonamide?
The InChIKey is TXMAETGYNQOBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3S/c1-4-21(25)19-13-20(15-5-7-16(22)8-6-15)24(14(19)2)17-9-11-18(12-10-17)28(26,27)23-3/h5-13,23H,4H2,1-3H3.
What are the key properties of 4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]-N-methylbenzenesulfonamide?
4-[5-(4-chlorophenyl)-2-methyl-3-propanoylpyrrol-1-yl]-N-methylbenzenesulfonamide has a molecular weight of 416.93 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 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-methylbenzenesulfonamide is sourced from PubChem (CID 162648081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).