2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide

C25H24BrN5O6S — CID 98114804

About 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide

2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 98114804) has the molecular formula C25H24BrN5O6S and a molecular weight of 602.47 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
• PubChem CID: 98114804
• Molecular Formula: C25H24BrN5O6S
• Molecular Weight: 602.47 g/mol
• Exact Mass: 601.06
• IUPAC Name: 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide
• SMILES: O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)N/N=C\c1cc([N+](=O)[O-])ccc1N1CCOCC1
• InChI: InChI=1S/C25H24BrN5O6S/c26-20-6-8-21(9-7-20)30(38(35,36)23-4-2-1-3-5-23)18-25(32)28-27-17-19-16-22(31(33)34)10-11-24(19)29-12-14-37-15-13-29/h1-11,16-17H,12-15,18H2,(H,28,32)/b27-17-
• InChIKey: WGGMXIIMRYCDDV-PKAZHMFMSA-N
• XLogP: 3.54
• TPSA: 134.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.47
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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)-4-bromoanilino]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide (CID 98114804) is 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide is O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)N/N=C\c1cc([N+](=O)[O-])ccc1N1CCOCC1.

What is the InChIKey of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide?

The InChIKey is WGGMXIIMRYCDDV-PKAZHMFMSA-N. The full InChI is InChI=1S/C25H24BrN5O6S/c26-20-6-8-21(9-7-20)30(38(35,36)23-4-2-1-3-5-23)18-25(32)28-27-17-19-16-22(31(33)34)10-11-24(19)29-12-14-37-15-13-29/h1-11,16-17H,12-15,18H2,(H,28,32)/b27-17-.

What are the key properties of 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide?

2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 602.47 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 98114804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).