2-[4-[[1-(5-amino-2-bromophenyl)-3-butyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]-N-tert-butylbenzenesulfonamide

C29H33BrFN5O3S — CID 19102788

About 2-[4-[[1-(5-amino-2-bromophenyl)-3-butyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]-N-tert-butylbenzenesulfonamide

2-[4-[[1-(5-amino-2-bromophenyl)-3-butyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]-N-tert-butylbenzenesulfonamide (PubChem CID 19102788) has the molecular formula C29H33BrFN5O3S and a molecular weight of 630.58 g/mol. Its IUPAC name is 2-[4-[[1-(5-amino-2-bromophenyl)-3-butyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]-N-tert-butylbenzenesulfonamide.

Molecular Properties

• Compound Name: 2-[4-[[1-(5-amino-2-bromophenyl)-3-butyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]-N-tert-butylbenzenesulfonamide
• PubChem CID: 19102788
• Molecular Formula: C29H33BrFN5O3S
• Molecular Weight: 630.58 g/mol
• Exact Mass: 629.15
• IUPAC Name: 2-[4-[[1-(5-amino-2-bromophenyl)-3-butyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]-N-tert-butylbenzenesulfonamide
• SMILES: CCCCc1nn(-c2cc(N)ccc2Br)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)cc1F
• InChI: InChI=1S/C29H33BrFN5O3S/c1-5-6-11-27-33-36(25-17-21(32)14-15-23(25)30)28(37)35(27)18-20-13-12-19(16-24(20)31)22-9-7-8-10-26(22)40(38,39)34-29(2,3)4/h7-10,12-17,34H,5-6,11,18,32H2,1-4H3
• InChIKey: UHESSSCQJDJDFG-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 112.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.58
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(5-amino-2-bromophenyl)-3-butyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]-N-tert-butylbenzenesulfonamide?

The IUPAC name of 2-[4-[[1-(5-amino-2-bromophenyl)-3-butyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]-N-tert-butylbenzenesulfonamide (CID 19102788) is 2-[4-[[1-(5-amino-2-bromophenyl)-3-butyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]-N-tert-butylbenzenesulfonamide.

What is the SMILES notation for 2-[4-[[1-(5-amino-2-bromophenyl)-3-butyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]-N-tert-butylbenzenesulfonamide?

The canonical SMILES for 2-[4-[[1-(5-amino-2-bromophenyl)-3-butyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]-N-tert-butylbenzenesulfonamide is CCCCc1nn(-c2cc(N)ccc2Br)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)cc1F.

What is the InChIKey of 2-[4-[[1-(5-amino-2-bromophenyl)-3-butyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]-N-tert-butylbenzenesulfonamide?

The InChIKey is UHESSSCQJDJDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrFN5O3S/c1-5-6-11-27-33-36(25-17-21(32)14-15-23(25)30)28(37)35(27)18-20-13-12-19(16-24(20)31)22-9-7-8-10-26(22)40(38,39)34-29(2,3)4/h7-10,12-17,34H,5-6,11,18,32H2,1-4H3.

What are the key properties of 2-[4-[[1-(5-amino-2-bromophenyl)-3-butyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]-N-tert-butylbenzenesulfonamide?

2-[4-[[1-(5-amino-2-bromophenyl)-3-butyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]-N-tert-butylbenzenesulfonamide has a molecular weight of 630.58 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[1-(5-amino-2-bromophenyl)-3-butyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]-N-tert-butylbenzenesulfonamide is sourced from PubChem (CID 19102788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).