2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate

C20H26BrN5O7S2 — CID 156676447

About 2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate

2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate (PubChem CID 156676447) has the molecular formula C20H26BrN5O7S2 and a molecular weight of 592.49 g/mol. Its IUPAC name is 2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate
• PubChem CID: 156676447
• Molecular Formula: C20H26BrN5O7S2
• Molecular Weight: 592.49 g/mol
• Exact Mass: 591.05
• IUPAC Name: 2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate
• SMILES: CS(=O)(=O)OCCN(CCBr)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2ccncc2)CC1
• InChI: InChI=1S/C20H26BrN5O7S2/c1-34(29,30)33-15-14-24(9-6-21)19-3-2-18(26(27)28)16-20(19)35(31,32)25-12-10-23(11-13-25)17-4-7-22-8-5-17/h2-5,7-8,16H,6,9-15H2,1H3
• InChIKey: HDGAWCYUKZAEQU-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 143.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.49
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate?

The IUPAC name of 2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate (CID 156676447) is 2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate.

What is the SMILES notation for 2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate?

The canonical SMILES for 2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate is CS(=O)(=O)OCCN(CCBr)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2ccncc2)CC1.

What is the InChIKey of 2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate?

The InChIKey is HDGAWCYUKZAEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN5O7S2/c1-34(29,30)33-15-14-24(9-6-21)19-3-2-18(26(27)28)16-20(19)35(31,32)25-12-10-23(11-13-25)17-4-7-22-8-5-17/h2-5,7-8,16H,6,9-15H2,1H3.

What are the key properties of 2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate?

2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate has a molecular weight of 592.49 g/mol, XLogP of 1.68, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(2-bromoethyl)-4-nitro-2-(4-pyridin-4-ylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate is sourced from PubChem (CID 156676447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).