3-[4-methoxy-3-[[8-[methyl(phenylcarbamoyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide

C34H36N4O5S — CID 156717594

About 3-[4-methoxy-3-[[8-[methyl(phenylcarbamoyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide

3-[4-methoxy-3-[[8-[methyl(phenylcarbamoyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide (PubChem CID 156717594) has the molecular formula C34H36N4O5S and a molecular weight of 612.75 g/mol. Its IUPAC name is 3-[4-methoxy-3-[[8-[methyl(phenylcarbamoyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[4-methoxy-3-[[8-[methyl(phenylcarbamoyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide
• PubChem CID: 156717594
• Molecular Formula: C34H36N4O5S
• Molecular Weight: 612.75 g/mol
• Exact Mass: 612.24
• IUPAC Name: 3-[4-methoxy-3-[[8-[methyl(phenylcarbamoyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide
• SMILES: COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1ccc2c(c1)C(N(C)C(=O)Nc1ccccc1)CCC2
• InChI: InChI=1S/C34H36N4O5S/c1-37(2)33(39)26-12-8-11-24(20-26)25-17-19-31(43-4)32(21-25)44(41,42)36-28-18-16-23-10-9-15-30(29(23)22-28)38(3)34(40)35-27-13-6-5-7-14-27/h5-8,11-14,16-22,30,36H,9-10,15H2,1-4H3,(H,35,40)
• InChIKey: JFMYCCJMEOAUMO-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.75
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-[[8-[methyl(phenylcarbamoyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide?

The IUPAC name of 3-[4-methoxy-3-[[8-[methyl(phenylcarbamoyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide (CID 156717594) is 3-[4-methoxy-3-[[8-[methyl(phenylcarbamoyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[4-methoxy-3-[[8-[methyl(phenylcarbamoyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide?

The canonical SMILES for 3-[4-methoxy-3-[[8-[methyl(phenylcarbamoyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide is COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1ccc2c(c1)C(N(C)C(=O)Nc1ccccc1)CCC2.

What is the InChIKey of 3-[4-methoxy-3-[[8-[methyl(phenylcarbamoyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide?

The InChIKey is JFMYCCJMEOAUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O5S/c1-37(2)33(39)26-12-8-11-24(20-26)25-17-19-31(43-4)32(21-25)44(41,42)36-28-18-16-23-10-9-15-30(29(23)22-28)38(3)34(40)35-27-13-6-5-7-14-27/h5-8,11-14,16-22,30,36H,9-10,15H2,1-4H3,(H,35,40).

What are the key properties of 3-[4-methoxy-3-[[8-[methyl(phenylcarbamoyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide?

3-[4-methoxy-3-[[8-[methyl(phenylcarbamoyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide has a molecular weight of 612.75 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-methoxy-3-[[8-[methyl(phenylcarbamoyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]phenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 156717594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).