2-[2-[4-[benzyl(methyl)sulfamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C26H28N4O4S — CID 55410790

About 2-[2-[4-[benzyl(methyl)sulfamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[2-[4-[benzyl(methyl)sulfamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55410790) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is 2-[2-[4-[benzyl(methyl)sulfamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[4-[benzyl(methyl)sulfamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 55410790
• Molecular Formula: C26H28N4O4S
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.18
• IUPAC Name: 2-[2-[4-[benzyl(methyl)sulfamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CN2Cc3ccccc3CC2C(N)=O)cc1
• InChI: InChI=1S/C26H28N4O4S/c1-29(16-19-7-3-2-4-8-19)35(33,34)23-13-11-22(12-14-23)28-25(31)18-30-17-21-10-6-5-9-20(21)15-24(30)26(27)32/h2-14,24H,15-18H2,1H3,(H2,27,32)(H,28,31)
• InChIKey: IJVWNTUCMVEZEA-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 112.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[benzyl(methyl)sulfamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of 2-[2-[4-[benzyl(methyl)sulfamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55410790) is 2-[2-[4-[benzyl(methyl)sulfamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for 2-[2-[4-[benzyl(methyl)sulfamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for 2-[2-[4-[benzyl(methyl)sulfamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CN2Cc3ccccc3CC2C(N)=O)cc1.

What is the InChIKey of 2-[2-[4-[benzyl(methyl)sulfamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is IJVWNTUCMVEZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-29(16-19-7-3-2-4-8-19)35(33,34)23-13-11-22(12-14-23)28-25(31)18-30-17-21-10-6-5-9-20(21)15-24(30)26(27)32/h2-14,24H,15-18H2,1H3,(H2,27,32)(H,28,31).

What are the key properties of 2-[2-[4-[benzyl(methyl)sulfamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

2-[2-[4-[benzyl(methyl)sulfamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 492.60 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[benzyl(methyl)sulfamoyl]anilino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55410790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).