N-benzyl-N-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide

C28H27ClN2O4S — CID 2083960

IUPACN-benzyl-N-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)c2cc(C)n(-c3ccc(Cl)cc3)c2C)Cc2ccccc2)cc1
InChIInChI=1S/C28H27ClN2O4S/c1-20-17-27(21(2)31(20)24-11-9-23(29)10-12-24)28(32)19-30(18-22-7-5-4-6-8-22)36(33,34)26-15-13-25(35-3)14-16-26/h4-17H,18-19H2,1-3H3
InChIKeyRWGFPMGCHLWDDA-UHFFFAOYSA-N
MW523.05 g/mol
LogP5.83
Rot. Bonds9

About N-benzyl-N-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide

N-benzyl-N-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide (PubChem CID 2083960) has the molecular formula C28H27ClN2O4S and a molecular weight of 523.05 g/mol. Its IUPAC name is N-benzyl-N-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide
PubChem CID2083960
Molecular FormulaC28H27ClN2O4S
Molecular Weight523.05 g/mol
Exact Mass522.14
IUPAC NameN-benzyl-N-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)c2cc(C)n(-c3ccc(Cl)cc3)c2C)Cc2ccccc2)cc1
InChIInChI=1S/C28H27ClN2O4S/c1-20-17-27(21(2)31(20)24-11-9-23(29)10-12-24)28(32)19-30(18-22-7-5-4-6-8-22)36(33,34)26-15-13-25(35-3)14-16-26/h4-17H,18-19H2,1-3H3
InChIKeyRWGFPMGCHLWDDA-UHFFFAOYSA-N
XLogP5.83
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.05
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze N-benzyl-N-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide 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 N-benzyl-N-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-benzyl-N-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide (CID 2083960) is N-benzyl-N-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-benzyl-N-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N(CC(=O)c2cc(C)n(-c3ccc(Cl)cc3)c2C)Cc2ccccc2)cc1.
What is the InChIKey of N-benzyl-N-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide?
The InChIKey is RWGFPMGCHLWDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O4S/c1-20-17-27(21(2)31(20)24-11-9-23(29)10-12-24)28(32)19-30(18-22-7-5-4-6-8-22)36(33,34)26-15-13-25(35-3)14-16-26/h4-17H,18-19H2,1-3H3.
What are the key properties of N-benzyl-N-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide?
N-benzyl-N-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide has a molecular weight of 523.05 g/mol, XLogP of 5.83, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 2083960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).