(3R)-2-(2-fluorophenyl)sulfonyl-N-(2-methyl-6-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C26H27FN2O3S — CID 2471075

About (3R)-2-(2-fluorophenyl)sulfonyl-N-(2-methyl-6-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-2-(2-fluorophenyl)sulfonyl-N-(2-methyl-6-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 2471075) has the molecular formula C26H27FN2O3S and a molecular weight of 466.58 g/mol. Its IUPAC name is (3R)-2-(2-fluorophenyl)sulfonyl-N-(2-methyl-6-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-2-(2-fluorophenyl)sulfonyl-N-(2-methyl-6-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 2471075
• Molecular Formula: C26H27FN2O3S
• Molecular Weight: 466.58 g/mol
• Exact Mass: 466.17
• IUPAC Name: (3R)-2-(2-fluorophenyl)sulfonyl-N-(2-methyl-6-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: Cc1cccc(C(C)C)c1NC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F
• InChI: InChI=1S/C26H27FN2O3S/c1-17(2)21-12-8-9-18(3)25(21)28-26(30)23-15-19-10-4-5-11-20(19)16-29(23)33(31,32)24-14-7-6-13-22(24)27/h4-14,17,23H,15-16H2,1-3H3,(H,28,30)/t23-/m1/s1
• InChIKey: OQJBZDWDWREHMC-HSZRJFAPSA-N
• XLogP: 5.01
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.58
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(2-fluorophenyl)sulfonyl-N-(2-methyl-6-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3R)-2-(2-fluorophenyl)sulfonyl-N-(2-methyl-6-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 2471075) is (3R)-2-(2-fluorophenyl)sulfonyl-N-(2-methyl-6-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3R)-2-(2-fluorophenyl)sulfonyl-N-(2-methyl-6-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3R)-2-(2-fluorophenyl)sulfonyl-N-(2-methyl-6-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cccc(C(C)C)c1NC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F.

What is the InChIKey of (3R)-2-(2-fluorophenyl)sulfonyl-N-(2-methyl-6-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is OQJBZDWDWREHMC-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H27FN2O3S/c1-17(2)21-12-8-9-18(3)25(21)28-26(30)23-15-19-10-4-5-11-20(19)16-29(23)33(31,32)24-14-7-6-13-22(24)27/h4-14,17,23H,15-16H2,1-3H3,(H,28,30)/t23-/m1/s1.

What are the key properties of (3R)-2-(2-fluorophenyl)sulfonyl-N-(2-methyl-6-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3R)-2-(2-fluorophenyl)sulfonyl-N-(2-methyl-6-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 466.58 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-(2-fluorophenyl)sulfonyl-N-(2-methyl-6-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 2471075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).