2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide

C29H30N4O3S — CID 126033196

IUPAC2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
SMILESCCc1ccc(N(CC(=O)N/N=C\c2cc(C)n(-c3ccccc3)c2C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H30N4O3S/c1-4-24-15-17-26(18-16-24)32(37(35,36)28-13-9-6-10-14-28)21-29(34)31-30-20-25-19-22(2)33(23(25)3)27-11-7-5-8-12-27/h5-20H,4,21H2,1-3H3,(H,31,34)/b30-20-
InChIKeyWCQUWHRLUZFEDN-COEJQBHMSA-N
MW514.65 g/mol
LogP5.00
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide

2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide (PubChem CID 126033196) has the molecular formula C29H30N4O3S and a molecular weight of 514.65 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
PubChem CID126033196
Molecular FormulaC29H30N4O3S
Molecular Weight514.65 g/mol
Exact Mass514.20
IUPAC Name2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
SMILESCCc1ccc(N(CC(=O)N/N=C\c2cc(C)n(-c3ccccc3)c2C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H30N4O3S/c1-4-24-15-17-26(18-16-24)32(37(35,36)28-13-9-6-10-14-28)21-29(34)31-30-20-25-19-22(2)33(23(25)3)27-11-7-5-8-12-27/h5-20H,4,21H2,1-3H3,(H,31,34)/b30-20-
InChIKeyWCQUWHRLUZFEDN-COEJQBHMSA-N
XLogP5.00
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-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-(N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
CID 126031098
2-[N-(benzenesulfonyl)anilino]-N-[(Z)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98060289
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 98083305
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98059755
N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126190993
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059898
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059664
2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]-N-[(Z)-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059693
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[(Z)-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98059910
2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
CID 98059199
2-[benzenesulfonyl(pyridin-3-yl)amino]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 94837634
N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 126030718

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide (CID 126033196) is 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide is CCc1ccc(N(CC(=O)N/N=C\c2cc(C)n(-c3ccccc3)c2C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide?
The InChIKey is WCQUWHRLUZFEDN-COEJQBHMSA-N. The full InChI is InChI=1S/C29H30N4O3S/c1-4-24-15-17-26(18-16-24)32(37(35,36)28-13-9-6-10-14-28)21-29(34)31-30-20-25-19-22(2)33(23(25)3)27-11-7-5-8-12-27/h5-20H,4,21H2,1-3H3,(H,31,34)/b30-20-.
What are the key properties of 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide?
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide has a molecular weight of 514.65 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-ethylanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide is sourced from PubChem (CID 126033196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).