N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide

C28H26Cl2N4O4S — CID 98100305

About N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide

N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide (PubChem CID 98100305) has the molecular formula C28H26Cl2N4O4S and a molecular weight of 585.51 g/mol. Its IUPAC name is N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
• PubChem CID: 98100305
• Molecular Formula: C28H26Cl2N4O4S
• Molecular Weight: 585.51 g/mol
• Exact Mass: 584.11
• IUPAC Name: N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(C)n(-c3cc(Cl)ccc3Cl)c2C)c2ccccc2)cc1
• InChI: InChI=1S/C28H26Cl2N4O4S/c1-19-15-21(20(2)34(19)27-16-22(29)9-14-26(27)30)17-31-32-28(35)18-33(23-7-5-4-6-8-23)39(36,37)25-12-10-24(38-3)11-13-25/h4-17H,18H2,1-3H3,(H,32,35)/b31-17-
• InChIKey: QBAYOGLTIOYHNS-LJUMEUDFSA-N
• XLogP: 5.76
• TPSA: 93.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.51
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide?

The IUPAC name of N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide (CID 98100305) is N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide.

What is the SMILES notation for N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide?

The canonical SMILES for N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(C)n(-c3cc(Cl)ccc3Cl)c2C)c2ccccc2)cc1.

What is the InChIKey of N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide?

The InChIKey is QBAYOGLTIOYHNS-LJUMEUDFSA-N. The full InChI is InChI=1S/C28H26Cl2N4O4S/c1-19-15-21(20(2)34(19)27-16-22(29)9-14-26(27)30)17-31-32-28(35)18-33(23-7-5-4-6-8-23)39(36,37)25-12-10-24(38-3)11-13-25/h4-17H,18H2,1-3H3,(H,32,35)/b31-17-.

What are the key properties of N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide?

N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide has a molecular weight of 585.51 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 98100305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).