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

C27H25N5O5S — CID 98059199

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

2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide (PubChem CID 98059199) has the molecular formula C27H25N5O5S and a molecular weight of 531.59 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
• PubChem CID: 98059199
• Molecular Formula: C27H25N5O5S
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.16
• IUPAC Name: 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
• SMILES: Cc1cc(/C=N\NC(=O)CN(c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccccc2)c(C)n1-c1ccccc1
• InChI: InChI=1S/C27H25N5O5S/c1-20-17-22(21(2)31(20)23-11-5-3-6-12-23)18-28-29-27(33)19-30(25-15-9-10-16-26(25)32(34)35)38(36,37)24-13-7-4-8-14-24/h3-18H,19H2,1-2H3,(H,29,33)/b28-18-
• InChIKey: VIOLAVGKSRCYJE-VEILYXNESA-N
• XLogP: 4.35
• TPSA: 126.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide (CID 98059199) is 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide is Cc1cc(/C=N\NC(=O)CN(c2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccccc2)c(C)n1-c1ccccc1.

What is the InChIKey of 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide?

The InChIKey is VIOLAVGKSRCYJE-VEILYXNESA-N. The full InChI is InChI=1S/C27H25N5O5S/c1-20-17-22(21(2)31(20)23-11-5-3-6-12-23)18-28-29-27(33)19-30(25-15-9-10-16-26(25)32(34)35)38(36,37)24-13-7-4-8-14-24/h3-18H,19H2,1-2H3,(H,29,33)/b28-18-.

What are the key properties of 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide?

2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide has a molecular weight of 531.59 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-2-nitroanilino]-N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide is sourced from PubChem (CID 98059199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).