2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

C31H34N4O3S — CID 45374228

About 2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 45374228) has the molecular formula C31H34N4O3S and a molecular weight of 542.71 g/mol. Its IUPAC name is 2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• PubChem CID: 45374228
• Molecular Formula: C31H34N4O3S
• Molecular Weight: 542.71 g/mol
• Exact Mass: 542.24
• IUPAC Name: 2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
• SMILES: Cc1ccc(C)c(-n2c(C)cc(/C=N\NC(=O)CN(CCc3ccccc3)S(=O)(=O)c3ccccc3)c2C)c1
• InChI: InChI=1S/C31H34N4O3S/c1-23-15-16-24(2)30(19-23)35-25(3)20-28(26(35)4)21-32-33-31(36)22-34(18-17-27-11-7-5-8-12-27)39(37,38)29-13-9-6-10-14-29/h5-16,19-21H,17-18,22H2,1-4H3,(H,33,36)/b32-21-
• InChIKey: CCLSWYXROJEAJB-QXPFVDMISA-N
• XLogP: 5.09
• TPSA: 83.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.71
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The IUPAC name of 2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 45374228) is 2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The canonical SMILES for 2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is Cc1ccc(C)c(-n2c(C)cc(/C=N\NC(=O)CN(CCc3ccccc3)S(=O)(=O)c3ccccc3)c2C)c1.

What is the InChIKey of 2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

The InChIKey is CCLSWYXROJEAJB-QXPFVDMISA-N. The full InChI is InChI=1S/C31H34N4O3S/c1-23-15-16-24(2)30(19-23)35-25(3)20-28(26(35)4)21-32-33-31(36)22-34(18-17-27-11-7-5-8-12-27)39(37,38)29-13-9-6-10-14-29/h5-16,19-21H,17-18,22H2,1-4H3,(H,33,36)/b32-21-.

What are the key properties of 2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?

2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 542.71 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 45374228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).