N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C24H30N4O5S — CID 42908777

About N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 42908777) has the molecular formula C24H30N4O5S and a molecular weight of 486.59 g/mol. Its IUPAC name is N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 42908777
• Molecular Formula: C24H30N4O5S
• Molecular Weight: 486.59 g/mol
• Exact Mass: 486.19
• IUPAC Name: N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)C1Cc2ccccc2CN1S(=O)(=O)CC
• InChI: InChI=1S/C24H30N4O5S/c1-4-27(16-23(30)26-21-12-10-20(11-13-21)25-17(3)29)24(31)22-14-18-8-6-7-9-19(18)15-28(22)34(32,33)5-2/h6-13,22H,4-5,14-16H2,1-3H3,(H,25,29)(H,26,30)
• InChIKey: QCEDORUVNLBCJC-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 115.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.59
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 42908777) is N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)C1Cc2ccccc2CN1S(=O)(=O)CC.

What is the InChIKey of N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is QCEDORUVNLBCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5S/c1-4-27(16-23(30)26-21-12-10-20(11-13-21)25-17(3)29)24(31)22-14-18-8-6-7-9-19(18)15-28(22)34(32,33)5-2/h6-13,22H,4-5,14-16H2,1-3H3,(H,25,29)(H,26,30).

What are the key properties of N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?

N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 486.59 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 42908777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).