4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide

C24H27N3O4S — CID 2458744

About 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide (PubChem CID 2458744) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide
• PubChem CID: 2458744
• Molecular Formula: C24H27N3O4S
• Molecular Weight: 453.56 g/mol
• Exact Mass: 453.17
• IUPAC Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide
• SMILES: CN(C)[C@H](CNC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1ccco1
• InChI: InChI=1S/C24H27N3O4S/c1-26(2)22(23-8-5-15-31-23)16-25-24(28)19-9-11-21(12-10-19)32(29,30)27-14-13-18-6-3-4-7-20(18)17-27/h3-12,15,22H,13-14,16-17H2,1-2H3,(H,25,28)/t22-/m1/s1
• InChIKey: PJWRHRSCNMHFIN-JOCHJYFZSA-N
• XLogP: 3.06
• TPSA: 82.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.56
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide?

The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide (CID 2458744) is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide.

What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide?

The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide is CN(C)[C@H](CNC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)c1ccco1.

What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide?

The InChIKey is PJWRHRSCNMHFIN-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-26(2)22(23-8-5-15-31-23)16-25-24(28)19-9-11-21(12-10-19)32(29,30)27-14-13-18-6-3-4-7-20(18)17-27/h3-12,15,22H,13-14,16-17H2,1-2H3,(H,25,28)/t22-/m1/s1.

What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide?

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide has a molecular weight of 453.56 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide is sourced from PubChem (CID 2458744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).