N-[2-[4-(4-bromo-4,5-dihydro-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-3,4-dichlorobenzenesulfonamide

C16H11BrCl3N7O2S — CID 88987302

About N-[2-[4-(4-bromo-4,5-dihydro-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-3,4-dichlorobenzenesulfonamide

N-[2-[4-(4-bromo-4,5-dihydro-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-3,4-dichlorobenzenesulfonamide (PubChem CID 88987302) has the molecular formula C16H11BrCl3N7O2S and a molecular weight of 551.64 g/mol. Its IUPAC name is N-[2-[4-(4-bromo-4,5-dihydro-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-3,4-dichlorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-(4-bromo-4,5-dihydro-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-3,4-dichlorobenzenesulfonamide
• PubChem CID: 88987302
• Molecular Formula: C16H11BrCl3N7O2S
• Molecular Weight: 551.64 g/mol
• Exact Mass: 548.89
• IUPAC Name: N-[2-[4-(4-bromo-4,5-dihydro-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-3,4-dichlorobenzenesulfonamide
• SMILES: O=S(=O)(Nc1cc(Cl)cnc1-c1nncn1C1=NNCC1Br)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C16H11BrCl3N7O2S/c17-10-6-22-24-15(10)27-7-23-25-16(27)14-13(3-8(18)5-21-14)26-30(28,29)9-1-2-11(19)12(20)4-9/h1-5,7,10,22,26H,6H2
• InChIKey: HZLSFLDWMGFFHO-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 114.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-bromo-4,5-dihydro-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-3,4-dichlorobenzenesulfonamide?

The IUPAC name of N-[2-[4-(4-bromo-4,5-dihydro-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-3,4-dichlorobenzenesulfonamide (CID 88987302) is N-[2-[4-(4-bromo-4,5-dihydro-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-3,4-dichlorobenzenesulfonamide.

What is the SMILES notation for N-[2-[4-(4-bromo-4,5-dihydro-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-3,4-dichlorobenzenesulfonamide?

The canonical SMILES for N-[2-[4-(4-bromo-4,5-dihydro-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-3,4-dichlorobenzenesulfonamide is O=S(=O)(Nc1cc(Cl)cnc1-c1nncn1C1=NNCC1Br)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[2-[4-(4-bromo-4,5-dihydro-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-3,4-dichlorobenzenesulfonamide?

The InChIKey is HZLSFLDWMGFFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrCl3N7O2S/c17-10-6-22-24-15(10)27-7-23-25-16(27)14-13(3-8(18)5-21-14)26-30(28,29)9-1-2-11(19)12(20)4-9/h1-5,7,10,22,26H,6H2.

What are the key properties of N-[2-[4-(4-bromo-4,5-dihydro-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-3,4-dichlorobenzenesulfonamide?

N-[2-[4-(4-bromo-4,5-dihydro-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-3,4-dichlorobenzenesulfonamide has a molecular weight of 551.64 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4-bromo-4,5-dihydro-1H-pyrazol-3-yl)-1,2,4-triazol-3-yl]-5-chloro-3-pyridinyl]-3,4-dichlorobenzenesulfonamide is sourced from PubChem (CID 88987302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).