N-(2,5-dibromo-3-fluorophenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide

C17H18Br2FN3O3S — CID 6918553

IUPACN-(2,5-dibromo-3-fluorophenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(Br)cc(F)c2Br)cc1N1CCNCC1
InChIInChI=1S/C17H18Br2FN3O3S/c1-26-16-3-2-12(10-15(16)23-6-4-21-5-7-23)27(24,25)22-14-9-11(18)8-13(20)17(14)19/h2-3,8-10,21-22H,4-7H2,1H3
InChIKeyBLWHAZZXRHTFJE-UHFFFAOYSA-N
MW523.22 g/mol
LogP3.57
Rot. Bonds5

About N-(2,5-dibromo-3-fluorophenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide

N-(2,5-dibromo-3-fluorophenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide (PubChem CID 6918553) has the molecular formula C17H18Br2FN3O3S and a molecular weight of 523.22 g/mol. Its IUPAC name is N-(2,5-dibromo-3-fluorophenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2,5-dibromo-3-fluorophenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
PubChem CID6918553
Molecular FormulaC17H18Br2FN3O3S
Molecular Weight523.22 g/mol
Exact Mass520.94
IUPAC NameN-(2,5-dibromo-3-fluorophenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2cc(Br)cc(F)c2Br)cc1N1CCNCC1
InChIInChI=1S/C17H18Br2FN3O3S/c1-26-16-3-2-12(10-15(16)23-6-4-21-5-7-23)27(24,25)22-14-9-11(18)8-13(20)17(14)19/h2-3,8-10,21-22H,4-7H2,1H3
InChIKeyBLWHAZZXRHTFJE-UHFFFAOYSA-N
XLogP3.57
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.22
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dibromo-3-fluorophenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide?
The IUPAC name of N-(2,5-dibromo-3-fluorophenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide (CID 6918553) is N-(2,5-dibromo-3-fluorophenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide.
What is the SMILES notation for N-(2,5-dibromo-3-fluorophenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide?
The canonical SMILES for N-(2,5-dibromo-3-fluorophenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2cc(Br)cc(F)c2Br)cc1N1CCNCC1.
What is the InChIKey of N-(2,5-dibromo-3-fluorophenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide?
The InChIKey is BLWHAZZXRHTFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2FN3O3S/c1-26-16-3-2-12(10-15(16)23-6-4-21-5-7-23)27(24,25)22-14-9-11(18)8-13(20)17(14)19/h2-3,8-10,21-22H,4-7H2,1H3.
What are the key properties of N-(2,5-dibromo-3-fluorophenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide?
N-(2,5-dibromo-3-fluorophenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide has a molecular weight of 523.22 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dibromo-3-fluorophenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide is sourced from PubChem (CID 6918553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).