N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetamide

C29H41N3O3S — CID 11627644

About N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetamide

N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetamide (PubChem CID 11627644) has the molecular formula C29H41N3O3S and a molecular weight of 511.73 g/mol. Its IUPAC name is N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetamide
• PubChem CID: 11627644
• Molecular Formula: C29H41N3O3S
• Molecular Weight: 511.73 g/mol
• Exact Mass: 511.29
• IUPAC Name: N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetamide
• SMILES: Cc1ccc(S(=O)(=O)N2CCCCC2CC(=O)N[C@@H]2CCCc3cc(CNC(C)(C)C)ccc32)cc1
• InChI: InChI=1S/C29H41N3O3S/c1-21-11-14-25(15-12-21)36(34,35)32-17-6-5-9-24(32)19-28(33)31-27-10-7-8-23-18-22(13-16-26(23)27)20-30-29(2,3)4/h11-16,18,24,27,30H,5-10,17,19-20H2,1-4H3,(H,31,33)/t24?,27-/m1/s1
• InChIKey: KPCPMJMIWCGMJL-LFHRXCRSSA-N
• XLogP: 5.01
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.73
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetamide (CID 11627644) is N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetamide.

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

The canonical SMILES for N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetamide is Cc1ccc(S(=O)(=O)N2CCCCC2CC(=O)N[C@@H]2CCCc3cc(CNC(C)(C)C)ccc32)cc1.

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

The InChIKey is KPCPMJMIWCGMJL-LFHRXCRSSA-N. The full InChI is InChI=1S/C29H41N3O3S/c1-21-11-14-25(15-12-21)36(34,35)32-17-6-5-9-24(32)19-28(33)31-27-10-7-8-23-18-22(13-16-26(23)27)20-30-29(2,3)4/h11-16,18,24,27,30H,5-10,17,19-20H2,1-4H3,(H,31,33)/t24?,27-/m1/s1.

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

N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetamide has a molecular weight of 511.73 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetamide is sourced from PubChem (CID 11627644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).