N-[(1R)-6-[(benzylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide

C31H36N4O4S — CID 69256842

About N-[(1R)-6-[(benzylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide

N-[(1R)-6-[(benzylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide (PubChem CID 69256842) has the molecular formula C31H36N4O4S and a molecular weight of 560.72 g/mol. Its IUPAC name is N-[(1R)-6-[(benzylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1R)-6-[(benzylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide
• PubChem CID: 69256842
• Molecular Formula: C31H36N4O4S
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.25
• IUPAC Name: N-[(1R)-6-[(benzylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide
• SMILES: Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNCc4ccccc4)ccc32)cc1
• InChI: InChI=1S/C31H36N4O4S/c1-22-10-13-26(14-11-22)40(38,39)35-17-16-33-31(37)29(35)19-30(36)34-28-9-5-8-25-18-24(12-15-27(25)28)21-32-20-23-6-3-2-4-7-23/h2-4,6-7,10-15,18,28-29,32H,5,8-9,16-17,19-21H2,1H3,(H,33,37)(H,34,36)/t28-,29-/m1/s1
• InChIKey: CAZXBARCSAMSBG-FQLXRVMXSA-N
• XLogP: 3.36
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-6-[(benzylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide?

The IUPAC name of N-[(1R)-6-[(benzylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide (CID 69256842) is N-[(1R)-6-[(benzylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide.

What is the SMILES notation for N-[(1R)-6-[(benzylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide?

The canonical SMILES for N-[(1R)-6-[(benzylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide is Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNCc4ccccc4)ccc32)cc1.

What is the InChIKey of N-[(1R)-6-[(benzylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide?

The InChIKey is CAZXBARCSAMSBG-FQLXRVMXSA-N. The full InChI is InChI=1S/C31H36N4O4S/c1-22-10-13-26(14-11-22)40(38,39)35-17-16-33-31(37)29(35)19-30(36)34-28-9-5-8-25-18-24(12-15-27(25)28)21-32-20-23-6-3-2-4-7-23/h2-4,6-7,10-15,18,28-29,32H,5,8-9,16-17,19-21H2,1H3,(H,33,37)(H,34,36)/t28-,29-/m1/s1.

What are the key properties of N-[(1R)-6-[(benzylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide?

N-[(1R)-6-[(benzylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide has a molecular weight of 560.72 g/mol, XLogP of 3.36, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-6-[(benzylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide is sourced from PubChem (CID 69256842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).