4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]benzamide

C34H38ClN3O4S — CID 57474896

About 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]benzamide

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]benzamide (PubChem CID 57474896) has the molecular formula C34H38ClN3O4S and a molecular weight of 620.22 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]benzamide
• PubChem CID: 57474896
• Molecular Formula: C34H38ClN3O4S
• Molecular Weight: 620.22 g/mol
• Exact Mass: 619.23
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]benzamide
• SMILES: CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)NC(=O)c1ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc1)C(=O)C2
• InChI: InChI=1S/C34H38ClN3O4S/c1-33(2)27-15-16-34(33,31(39)21-27)23-43(41,42)36-32(40)25-9-13-29(14-10-25)38-19-17-37(18-20-38)22-26-5-3-4-6-30(26)24-7-11-28(35)12-8-24/h3-14,27H,15-23H2,1-2H3,(H,36,40)/t27-,34-/m1/s1
• InChIKey: YJLDKNZQDIPLRH-QRRWFCJLSA-N
• XLogP: 5.78
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.22
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]benzamide (CID 57474896) is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]benzamide is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)NC(=O)c1ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc1)C(=O)C2.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]benzamide?

The InChIKey is YJLDKNZQDIPLRH-QRRWFCJLSA-N. The full InChI is InChI=1S/C34H38ClN3O4S/c1-33(2)27-15-16-34(33,31(39)21-27)23-43(41,42)36-32(40)25-9-13-29(14-10-25)38-19-17-37(18-20-38)22-26-5-3-4-6-30(26)24-7-11-28(35)12-8-24/h3-14,27H,15-23H2,1-2H3,(H,36,40)/t27-,34-/m1/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]benzamide?

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]benzamide has a molecular weight of 620.22 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]benzamide is sourced from PubChem (CID 57474896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).