(3S)-N-(4-ethoxyphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C28H32N2O4S — CID 2406054

About (3S)-N-(4-ethoxyphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-(4-ethoxyphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 2406054) has the molecular formula C28H32N2O4S and a molecular weight of 492.64 g/mol. Its IUPAC name is (3S)-N-(4-ethoxyphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(4-ethoxyphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 2406054
• Molecular Formula: C28H32N2O4S
• Molecular Weight: 492.64 g/mol
• Exact Mass: 492.21
• IUPAC Name: (3S)-N-(4-ethoxyphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CCOc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2c(C)c(C)cc(C)c2C)cc1
• InChI: InChI=1S/C28H32N2O4S/c1-6-34-25-13-11-24(12-14-25)29-28(31)26-16-22-9-7-8-10-23(22)17-30(26)35(32,33)27-20(4)18(2)15-19(3)21(27)5/h7-15,26H,6,16-17H2,1-5H3,(H,29,31)/t26-/m0/s1
• InChIKey: MMNHUFIGBQMNFR-SANMLTNESA-N
• XLogP: 5.07
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.64
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-ethoxyphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-N-(4-ethoxyphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 2406054) is (3S)-N-(4-ethoxyphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-N-(4-ethoxyphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-N-(4-ethoxyphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCOc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2c(C)c(C)cc(C)c2C)cc1.

What is the InChIKey of (3S)-N-(4-ethoxyphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is MMNHUFIGBQMNFR-SANMLTNESA-N. The full InChI is InChI=1S/C28H32N2O4S/c1-6-34-25-13-11-24(12-14-25)29-28(31)26-16-22-9-7-8-10-23(22)17-30(26)35(32,33)27-20(4)18(2)15-19(3)21(27)5/h7-15,26H,6,16-17H2,1-5H3,(H,29,31)/t26-/m0/s1.

What are the key properties of (3S)-N-(4-ethoxyphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-N-(4-ethoxyphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 492.64 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(4-ethoxyphenyl)-2-(2,3,5,6-tetramethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 2406054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).