(1R,9R)-5-(4-chlorophenyl)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C29H28ClN3O3S — CID 7113167

About (1R,9R)-5-(4-chlorophenyl)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-5-(4-chlorophenyl)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7113167) has the molecular formula C29H28ClN3O3S and a molecular weight of 534.08 g/mol. Its IUPAC name is (1R,9R)-5-(4-chlorophenyl)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9R)-5-(4-chlorophenyl)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 7113167
• Molecular Formula: C29H28ClN3O3S
• Molecular Weight: 534.08 g/mol
• Exact Mass: 533.15
• IUPAC Name: (1R,9R)-5-(4-chlorophenyl)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: CN(C)c1cccc2c(S(=O)(=O)N3C[C@@H]4C[C@H](C3)c3ccc(-c5ccc(Cl)cc5)c(=O)n3C4)cccc12
• InChI: InChI=1S/C29H28ClN3O3S/c1-31(2)27-7-3-6-25-24(27)5-4-8-28(25)37(35,36)32-16-19-15-21(18-32)26-14-13-23(29(34)33(26)17-19)20-9-11-22(30)12-10-20/h3-14,19,21H,15-18H2,1-2H3/t19-,21+/m0/s1
• InChIKey: RUZBSTKYQXJETG-PZJWPPBQSA-N
• XLogP: 5.20
• TPSA: 62.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.08
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-5-(4-chlorophenyl)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9R)-5-(4-chlorophenyl)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7113167) is (1R,9R)-5-(4-chlorophenyl)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9R)-5-(4-chlorophenyl)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9R)-5-(4-chlorophenyl)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CN(C)c1cccc2c(S(=O)(=O)N3C[C@@H]4C[C@H](C3)c3ccc(-c5ccc(Cl)cc5)c(=O)n3C4)cccc12.

What is the InChIKey of (1R,9R)-5-(4-chlorophenyl)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is RUZBSTKYQXJETG-PZJWPPBQSA-N. The full InChI is InChI=1S/C29H28ClN3O3S/c1-31(2)27-7-3-6-25-24(27)5-4-8-28(25)37(35,36)32-16-19-15-21(18-32)26-14-13-23(29(34)33(26)17-19)20-9-11-22(30)12-10-20/h3-14,19,21H,15-18H2,1-2H3/t19-,21+/m0/s1.

What are the key properties of (1R,9R)-5-(4-chlorophenyl)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9R)-5-(4-chlorophenyl)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 534.08 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-5-(4-chlorophenyl)-11-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7113167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).