3-bromo-N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]benzamide

C29H33BrN4O3S — CID 98259292

About 3-bromo-N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]benzamide

3-bromo-N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]benzamide (PubChem CID 98259292) has the molecular formula C29H33BrN4O3S and a molecular weight of 597.58 g/mol. Its IUPAC name is 3-bromo-N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]benzamide
• PubChem CID: 98259292
• Molecular Formula: C29H33BrN4O3S
• Molecular Weight: 597.58 g/mol
• Exact Mass: 596.15
• IUPAC Name: 3-bromo-N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]benzamide
• SMILES: CCN1CCN(c2ccc(NC(=O)c3cccc(Br)c3)cc2S(=O)(=O)N[C@@H]2CCCc3ccccc32)CC1
• InChI: InChI=1S/C29H33BrN4O3S/c1-2-33-15-17-34(18-16-33)27-14-13-24(31-29(35)22-9-5-10-23(30)19-22)20-28(27)38(36,37)32-26-12-6-8-21-7-3-4-11-25(21)26/h3-5,7,9-11,13-14,19-20,26,32H,2,6,8,12,15-18H2,1H3,(H,31,35)/t26-/m1/s1
• InChIKey: DRAZOBAZXNIPOI-AREMUKBSSA-N
• XLogP: 5.20
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.58
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]benzamide?

The IUPAC name of 3-bromo-N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]benzamide (CID 98259292) is 3-bromo-N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]benzamide.

What is the SMILES notation for 3-bromo-N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]benzamide?

The canonical SMILES for 3-bromo-N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]benzamide is CCN1CCN(c2ccc(NC(=O)c3cccc(Br)c3)cc2S(=O)(=O)N[C@@H]2CCCc3ccccc32)CC1.

What is the InChIKey of 3-bromo-N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]benzamide?

The InChIKey is DRAZOBAZXNIPOI-AREMUKBSSA-N. The full InChI is InChI=1S/C29H33BrN4O3S/c1-2-33-15-17-34(18-16-33)27-14-13-24(31-29(35)22-9-5-10-23(30)19-22)20-28(27)38(36,37)32-26-12-6-8-21-7-3-4-11-25(21)26/h3-5,7,9-11,13-14,19-20,26,32H,2,6,8,12,15-18H2,1H3,(H,31,35)/t26-/m1/s1.

What are the key properties of 3-bromo-N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]benzamide?

3-bromo-N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]benzamide has a molecular weight of 597.58 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[4-(4-ethylpiperazin-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 98259292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).