N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-9H-xanthene-9-carboxamide

C27H28N2O6S — CID 16827094

About N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-9H-xanthene-9-carboxamide

N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-9H-xanthene-9-carboxamide (PubChem CID 16827094) has the molecular formula C27H28N2O6S and a molecular weight of 508.60 g/mol. Its IUPAC name is N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-9H-xanthene-9-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-9H-xanthene-9-carboxamide
• PubChem CID: 16827094
• Molecular Formula: C27H28N2O6S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.17
• IUPAC Name: N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-9H-xanthene-9-carboxamide
• SMILES: COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)C1c3ccccc3Oc3ccccc31)CC2
• InChI: InChI=1S/C27H28N2O6S/c1-33-24-15-18-11-13-29(17-19(18)16-25(24)34-2)36(31,32)14-12-28-27(30)26-20-7-3-5-9-22(20)35-23-10-6-4-8-21(23)26/h3-10,15-16,26H,11-14,17H2,1-2H3,(H,28,30)
• InChIKey: NAHYGGKVKAPQJS-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-9H-xanthene-9-carboxamide?

The IUPAC name of N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-9H-xanthene-9-carboxamide (CID 16827094) is N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-9H-xanthene-9-carboxamide.

What is the SMILES notation for N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-9H-xanthene-9-carboxamide?

The canonical SMILES for N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-9H-xanthene-9-carboxamide is COc1cc2c(cc1OC)CN(S(=O)(=O)CCNC(=O)C1c3ccccc3Oc3ccccc31)CC2.

What is the InChIKey of N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-9H-xanthene-9-carboxamide?

The InChIKey is NAHYGGKVKAPQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6S/c1-33-24-15-18-11-13-29(17-19(18)16-25(24)34-2)36(31,32)14-12-28-27(30)26-20-7-3-5-9-22(20)35-23-10-6-4-8-21(23)26/h3-10,15-16,26H,11-14,17H2,1-2H3,(H,28,30).

What are the key properties of N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-9H-xanthene-9-carboxamide?

N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-9H-xanthene-9-carboxamide has a molecular weight of 508.60 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]ethyl]-9H-xanthene-9-carboxamide is sourced from PubChem (CID 16827094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).