2-[N-(2-bromoethyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4-nitroanilino]ethyl methanesulfonate

C22H28BrClN4O7S2 — CID 156676533

About 2-[N-(2-bromoethyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4-nitroanilino]ethyl methanesulfonate

2-[N-(2-bromoethyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4-nitroanilino]ethyl methanesulfonate (PubChem CID 156676533) has the molecular formula C22H28BrClN4O7S2 and a molecular weight of 639.98 g/mol. Its IUPAC name is 2-[N-(2-bromoethyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4-nitroanilino]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[N-(2-bromoethyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4-nitroanilino]ethyl methanesulfonate
• PubChem CID: 156676533
• Molecular Formula: C22H28BrClN4O7S2
• Molecular Weight: 639.98 g/mol
• Exact Mass: 638.03
• IUPAC Name: 2-[N-(2-bromoethyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4-nitroanilino]ethyl methanesulfonate
• SMILES: Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c1N(CCBr)CCOS(C)(=O)=O
• InChI: InChI=1S/C22H28BrClN4O7S2/c1-17-14-20(28(29)30)16-21(22(17)26(7-6-23)12-13-35-36(2,31)32)37(33,34)27-10-8-25(9-11-27)19-5-3-4-18(24)15-19/h3-5,14-16H,6-13H2,1-2H3
• InChIKey: PMZFMMVNAHIZSQ-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 130.37 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.98
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4-nitroanilino]ethyl methanesulfonate?

The IUPAC name of 2-[N-(2-bromoethyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4-nitroanilino]ethyl methanesulfonate (CID 156676533) is 2-[N-(2-bromoethyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4-nitroanilino]ethyl methanesulfonate.

What is the SMILES notation for 2-[N-(2-bromoethyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4-nitroanilino]ethyl methanesulfonate?

The canonical SMILES for 2-[N-(2-bromoethyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4-nitroanilino]ethyl methanesulfonate is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c1N(CCBr)CCOS(C)(=O)=O.

What is the InChIKey of 2-[N-(2-bromoethyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4-nitroanilino]ethyl methanesulfonate?

The InChIKey is PMZFMMVNAHIZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrClN4O7S2/c1-17-14-20(28(29)30)16-21(22(17)26(7-6-23)12-13-35-36(2,31)32)37(33,34)27-10-8-25(9-11-27)19-5-3-4-18(24)15-19/h3-5,14-16H,6-13H2,1-2H3.

What are the key properties of 2-[N-(2-bromoethyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4-nitroanilino]ethyl methanesulfonate?

2-[N-(2-bromoethyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4-nitroanilino]ethyl methanesulfonate has a molecular weight of 639.98 g/mol, XLogP of 3.25, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(2-bromoethyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-6-methyl-4-nitroanilino]ethyl methanesulfonate is sourced from PubChem (CID 156676533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).