2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

C31H33N5O5S — CID 98099964

IUPAC2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCOc1ccc(-n2c(C)cc(/C=N/NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccc(NC(C)=O)cc3)c2C)cc1
InChIInChI=1S/C31H33N5O5S/c1-22-18-26(23(2)36(22)28-12-14-29(41-4)15-13-28)19-32-34-31(38)21-35(20-25-8-6-5-7-9-25)42(39,40)30-16-10-27(11-17-30)33-24(3)37/h5-19H,20-21H2,1-4H3,(H,33,37)(H,34,38)/b32-19+
InChIKeyAFOREPFYUYZHFF-BIZUNTBRSA-N
MW587.70 g/mol
LogP4.40
Rot. Bonds11

About 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 98099964) has the molecular formula C31H33N5O5S and a molecular weight of 587.70 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
PubChem CID98099964
Molecular FormulaC31H33N5O5S
Molecular Weight587.70 g/mol
Exact Mass587.22
IUPAC Name2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCOc1ccc(-n2c(C)cc(/C=N/NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccc(NC(C)=O)cc3)c2C)cc1
InChIInChI=1S/C31H33N5O5S/c1-22-18-26(23(2)36(22)28-12-14-29(41-4)15-13-28)19-32-34-31(38)21-35(20-25-8-6-5-7-9-25)42(39,40)30-16-10-27(11-17-30)33-24(3)37/h5-19H,20-21H2,1-4H3,(H,33,37)(H,34,38)/b32-19+
InChIKeyAFOREPFYUYZHFF-BIZUNTBRSA-N
XLogP4.40
TPSA122.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.70
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98100299
2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 99653384
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98100291
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98093625
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98082994
2-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98051926
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6884239
2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136764592
2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 3136727
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98060473
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 45374226
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
CID 98060566

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 98099964) is 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is COc1ccc(-n2c(C)cc(/C=N/NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccc(NC(C)=O)cc3)c2C)cc1.
What is the InChIKey of 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The InChIKey is AFOREPFYUYZHFF-BIZUNTBRSA-N. The full InChI is InChI=1S/C31H33N5O5S/c1-22-18-26(23(2)36(22)28-12-14-29(41-4)15-13-28)19-32-34-31(38)21-35(20-25-8-6-5-7-9-25)42(39,40)30-16-10-27(11-17-30)33-24(3)37/h5-19H,20-21H2,1-4H3,(H,33,37)(H,34,38)/b32-19+.
What are the key properties of 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 587.70 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 98099964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).