3,5-dimethoxy-N-[4-pyrrolidin-1-yl-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]benzamide

C29H33N3O5S — CID 98423821

About 3,5-dimethoxy-N-[4-pyrrolidin-1-yl-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]benzamide

3,5-dimethoxy-N-[4-pyrrolidin-1-yl-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]benzamide (PubChem CID 98423821) has the molecular formula C29H33N3O5S and a molecular weight of 535.67 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[4-pyrrolidin-1-yl-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3,5-dimethoxy-N-[4-pyrrolidin-1-yl-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]benzamide
• PubChem CID: 98423821
• Molecular Formula: C29H33N3O5S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.21
• IUPAC Name: 3,5-dimethoxy-N-[4-pyrrolidin-1-yl-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]benzamide
• SMILES: COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3)c(S(=O)(=O)N[C@H]3CCCc4ccccc43)c2)c1
• InChI: InChI=1S/C29H33N3O5S/c1-36-23-16-21(17-24(19-23)37-2)29(33)30-22-12-13-27(32-14-5-6-15-32)28(18-22)38(34,35)31-26-11-7-9-20-8-3-4-10-25(20)26/h3-4,8,10,12-13,16-19,26,31H,5-7,9,11,14-15H2,1-2H3,(H,30,33)/t26-/m0/s1
• InChIKey: MDMMAXDFSKVTTR-SANMLTNESA-N
• XLogP: 4.91
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[4-pyrrolidin-1-yl-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]benzamide?

The IUPAC name of 3,5-dimethoxy-N-[4-pyrrolidin-1-yl-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]benzamide (CID 98423821) is 3,5-dimethoxy-N-[4-pyrrolidin-1-yl-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]benzamide.

What is the SMILES notation for 3,5-dimethoxy-N-[4-pyrrolidin-1-yl-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]benzamide?

The canonical SMILES for 3,5-dimethoxy-N-[4-pyrrolidin-1-yl-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]benzamide is COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3)c(S(=O)(=O)N[C@H]3CCCc4ccccc43)c2)c1.

What is the InChIKey of 3,5-dimethoxy-N-[4-pyrrolidin-1-yl-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]benzamide?

The InChIKey is MDMMAXDFSKVTTR-SANMLTNESA-N. The full InChI is InChI=1S/C29H33N3O5S/c1-36-23-16-21(17-24(19-23)37-2)29(33)30-22-12-13-27(32-14-5-6-15-32)28(18-22)38(34,35)31-26-11-7-9-20-8-3-4-10-25(20)26/h3-4,8,10,12-13,16-19,26,31H,5-7,9,11,14-15H2,1-2H3,(H,30,33)/t26-/m0/s1.

What are the key properties of 3,5-dimethoxy-N-[4-pyrrolidin-1-yl-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]benzamide?

3,5-dimethoxy-N-[4-pyrrolidin-1-yl-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]benzamide has a molecular weight of 535.67 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethoxy-N-[4-pyrrolidin-1-yl-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 98423821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).