2-(2,5-dimethylphenyl)sulfonyl-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C24H26N2O4S — CID 53034838

About 2-(2,5-dimethylphenyl)sulfonyl-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-(2,5-dimethylphenyl)sulfonyl-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 53034838) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)sulfonyl-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 2-(2,5-dimethylphenyl)sulfonyl-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 53034838
• Molecular Formula: C24H26N2O4S
• Molecular Weight: 438.55 g/mol
• Exact Mass: 438.16
• IUPAC Name: 2-(2,5-dimethylphenyl)sulfonyl-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: Cc1ccc(C)c(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NCc2ccc(C)o2)c1
• InChI: InChI=1S/C24H26N2O4S/c1-16-8-9-17(2)23(12-16)31(28,29)26-15-20-7-5-4-6-19(20)13-22(26)24(27)25-14-21-11-10-18(3)30-21/h4-12,22H,13-15H2,1-3H3,(H,25,27)
• InChIKey: WPGKJXNGKFJMDB-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 79.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.55
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)sulfonyl-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of 2-(2,5-dimethylphenyl)sulfonyl-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 53034838) is 2-(2,5-dimethylphenyl)sulfonyl-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for 2-(2,5-dimethylphenyl)sulfonyl-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for 2-(2,5-dimethylphenyl)sulfonyl-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1ccc(C)c(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NCc2ccc(C)o2)c1.

What is the InChIKey of 2-(2,5-dimethylphenyl)sulfonyl-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is WPGKJXNGKFJMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-16-8-9-17(2)23(12-16)31(28,29)26-15-20-7-5-4-6-19(20)13-22(26)24(27)25-14-21-11-10-18(3)30-21/h4-12,22H,13-15H2,1-3H3,(H,25,27).

What are the key properties of 2-(2,5-dimethylphenyl)sulfonyl-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

2-(2,5-dimethylphenyl)sulfonyl-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 438.55 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,5-dimethylphenyl)sulfonyl-N-[(5-methylfuran-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 53034838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).