N-[4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]sulfamoyl]phenyl]acetamide

C23H25N3O3S2 — CID 16933314

About N-[4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]sulfamoyl]phenyl]acetamide

N-[4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]sulfamoyl]phenyl]acetamide (PubChem CID 16933314) has the molecular formula C23H25N3O3S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is N-[4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]sulfamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]sulfamoyl]phenyl]acetamide
• PubChem CID: 16933314
• Molecular Formula: C23H25N3O3S2
• Molecular Weight: 455.61 g/mol
• Exact Mass: 455.13
• IUPAC Name: N-[4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]sulfamoyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)NCC(c2ccsc2)N2CCc3ccccc3C2)cc1
• InChI: InChI=1S/C23H25N3O3S2/c1-17(27)25-21-6-8-22(9-7-21)31(28,29)24-14-23(20-11-13-30-16-20)26-12-10-18-4-2-3-5-19(18)15-26/h2-9,11,13,16,23-24H,10,12,14-15H2,1H3,(H,25,27)
• InChIKey: DTBMFFVXASFJJY-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.61
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]sulfamoyl]phenyl]acetamide?

The IUPAC name of N-[4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]sulfamoyl]phenyl]acetamide (CID 16933314) is N-[4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]sulfamoyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]sulfamoyl]phenyl]acetamide?

The canonical SMILES for N-[4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]sulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)NCC(c2ccsc2)N2CCc3ccccc3C2)cc1.

What is the InChIKey of N-[4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]sulfamoyl]phenyl]acetamide?

The InChIKey is DTBMFFVXASFJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S2/c1-17(27)25-21-6-8-22(9-7-21)31(28,29)24-14-23(20-11-13-30-16-20)26-12-10-18-4-2-3-5-19(18)15-26/h2-9,11,13,16,23-24H,10,12,14-15H2,1H3,(H,25,27).

What are the key properties of N-[4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]sulfamoyl]phenyl]acetamide?

N-[4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]sulfamoyl]phenyl]acetamide has a molecular weight of 455.61 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 16933314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).