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

C28H36N4O4S — CID 71033758

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

N-[(1R)-6-[(cyclobutylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide (PubChem CID 71033758) has the molecular formula C28H36N4O4S and a molecular weight of 524.69 g/mol. Its IUPAC name is N-[(1R)-6-[(cyclobutylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1R)-6-[(cyclobutylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide
• PubChem CID: 71033758
• Molecular Formula: C28H36N4O4S
• Molecular Weight: 524.69 g/mol
• Exact Mass: 524.25
• IUPAC Name: N-[(1R)-6-[(cyclobutylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide
• SMILES: Cc1ccc(S(=O)(=O)N2CCNC(=O)C2CC(=O)N[C@@H]2CCCc3cc(CNC4CCC4)ccc32)cc1
• InChI: InChI=1S/C28H36N4O4S/c1-19-8-11-23(12-9-19)37(35,36)32-15-14-29-28(34)26(32)17-27(33)31-25-7-2-4-21-16-20(10-13-24(21)25)18-30-22-5-3-6-22/h8-13,16,22,25-26,30H,2-7,14-15,17-18H2,1H3,(H,29,34)(H,31,33)/t25-,26?/m1/s1
• InChIKey: SBMLITMQIFMWEV-DCWQJPKNSA-N
• XLogP: 2.71
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.69
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-6-[(cyclobutylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide (CID 71033758) is N-[(1R)-6-[(cyclobutylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide.

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

The canonical SMILES for N-[(1R)-6-[(cyclobutylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide is Cc1ccc(S(=O)(=O)N2CCNC(=O)C2CC(=O)N[C@@H]2CCCc3cc(CNC4CCC4)ccc32)cc1.

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

The InChIKey is SBMLITMQIFMWEV-DCWQJPKNSA-N. The full InChI is InChI=1S/C28H36N4O4S/c1-19-8-11-23(12-9-19)37(35,36)32-15-14-29-28(34)26(32)17-27(33)31-25-7-2-4-21-16-20(10-13-24(21)25)18-30-22-5-3-6-22/h8-13,16,22,25-26,30H,2-7,14-15,17-18H2,1H3,(H,29,34)(H,31,33)/t25-,26?/m1/s1.

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

N-[(1R)-6-[(cyclobutylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide has a molecular weight of 524.69 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-6-[(cyclobutylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide is sourced from PubChem (CID 71033758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).