2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-propan-2-ylacetamide

C21H26N2O3S — CID 92699860

About 2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-propan-2-ylacetamide

2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-propan-2-ylacetamide (PubChem CID 92699860) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-propan-2-ylacetamide
• PubChem CID: 92699860
• Molecular Formula: C21H26N2O3S
• Molecular Weight: 386.52 g/mol
• Exact Mass: 386.17
• IUPAC Name: 2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-propan-2-ylacetamide
• SMILES: Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CC(=O)NC(C)C)cc1
• InChI: InChI=1S/C21H26N2O3S/c1-15(2)22-21(24)14-20-19-7-5-4-6-17(19)12-13-23(20)27(25,26)18-10-8-16(3)9-11-18/h4-11,15,20H,12-14H2,1-3H3,(H,22,24)/t20-/m1/s1
• InChIKey: MZHHPNJXSIATCE-HXUWFJFHSA-N
• XLogP: 3.20
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.52
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-propan-2-ylacetamide?

The IUPAC name of 2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-propan-2-ylacetamide (CID 92699860) is 2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-propan-2-ylacetamide?

The canonical SMILES for 2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-propan-2-ylacetamide is Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CC(=O)NC(C)C)cc1.

What is the InChIKey of 2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-propan-2-ylacetamide?

The InChIKey is MZHHPNJXSIATCE-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-15(2)22-21(24)14-20-19-7-5-4-6-17(19)12-13-23(20)27(25,26)18-10-8-16(3)9-11-18/h4-11,15,20H,12-14H2,1-3H3,(H,22,24)/t20-/m1/s1.

What are the key properties of 2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-propan-2-ylacetamide?

2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 386.52 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 92699860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).