4-bromo-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]benzenesulfonamide

C35H33BrN4O4S — CID 46370836

About 4-bromo-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]benzenesulfonamide

4-bromo-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]benzenesulfonamide (PubChem CID 46370836) has the molecular formula C35H33BrN4O4S and a molecular weight of 685.64 g/mol. Its IUPAC name is 4-bromo-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-bromo-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]benzenesulfonamide
• PubChem CID: 46370836
• Molecular Formula: C35H33BrN4O4S
• Molecular Weight: 685.64 g/mol
• Exact Mass: 684.14
• IUPAC Name: 4-bromo-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]benzenesulfonamide
• SMILES: O=C(c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NS(=O)(=O)c2ccc(Br)cc2)c1)N1CC=C(c2ccccc2)CC1
• InChI: InChI=1S/C35H33BrN4O4S/c36-29-10-12-30(13-11-29)45(43,44)37-31-20-27(35(42)38-17-15-26(16-18-38)25-5-2-1-3-6-25)9-14-33(31)39-21-24-19-28(23-39)32-7-4-8-34(41)40(32)22-24/h1-15,20,24,28,37H,16-19,21-23H2
• InChIKey: DONFLNPWNKYDTA-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 91.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.64
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]benzenesulfonamide?

The IUPAC name of 4-bromo-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]benzenesulfonamide (CID 46370836) is 4-bromo-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]benzenesulfonamide.

What is the SMILES notation for 4-bromo-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]benzenesulfonamide?

The canonical SMILES for 4-bromo-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]benzenesulfonamide is O=C(c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NS(=O)(=O)c2ccc(Br)cc2)c1)N1CC=C(c2ccccc2)CC1.

What is the InChIKey of 4-bromo-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]benzenesulfonamide?

The InChIKey is DONFLNPWNKYDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33BrN4O4S/c36-29-10-12-30(13-11-29)45(43,44)37-31-20-27(35(42)38-17-15-26(16-18-38)25-5-2-1-3-6-25)9-14-33(31)39-21-24-19-28(23-39)32-7-4-8-34(41)40(32)22-24/h1-15,20,24,28,37H,16-19,21-23H2.

What are the key properties of 4-bromo-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]benzenesulfonamide?

4-bromo-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 685.64 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 46370836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).