N-(2-aminophenyl)-4-(9H-fluoren-1-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide

C36H37N3O7S — CID 3379796

About N-(2-aminophenyl)-4-(9H-fluoren-1-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide

N-(2-aminophenyl)-4-(9H-fluoren-1-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 3379796) has the molecular formula C36H37N3O7S and a molecular weight of 655.77 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-(9H-fluoren-1-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-(9H-fluoren-1-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 3379796
• Molecular Formula: C36H37N3O7S
• Molecular Weight: 655.77 g/mol
• Exact Mass: 655.24
• IUPAC Name: N-(2-aminophenyl)-4-(9H-fluoren-1-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N(CCO)CCOC2CC(c3cccc4c3Cc3ccccc3-4)C=C(C(=O)Nc3ccccc3N)O2)cc1
• InChI: InChI=1S/C36H37N3O7S/c1-44-26-13-15-27(16-14-26)47(42,43)39(17-19-40)18-20-45-35-23-25(22-34(46-35)36(41)38-33-12-5-4-11-32(33)37)29-9-6-10-30-28-8-3-2-7-24(28)21-31(29)30/h2-16,22,25,35,40H,17-21,23,37H2,1H3,(H,38,41)
• InChIKey: HPBMJIDJIBAKRX-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 140.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.77
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-(9H-fluoren-1-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of N-(2-aminophenyl)-4-(9H-fluoren-1-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide (CID 3379796) is N-(2-aminophenyl)-4-(9H-fluoren-1-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for N-(2-aminophenyl)-4-(9H-fluoren-1-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for N-(2-aminophenyl)-4-(9H-fluoren-1-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide is COc1ccc(S(=O)(=O)N(CCO)CCOC2CC(c3cccc4c3Cc3ccccc3-4)C=C(C(=O)Nc3ccccc3N)O2)cc1.

What is the InChIKey of N-(2-aminophenyl)-4-(9H-fluoren-1-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is HPBMJIDJIBAKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O7S/c1-44-26-13-15-27(16-14-26)47(42,43)39(17-19-40)18-20-45-35-23-25(22-34(46-35)36(41)38-33-12-5-4-11-32(33)37)29-9-6-10-30-28-8-3-2-7-24(28)21-31(29)30/h2-16,22,25,35,40H,17-21,23,37H2,1H3,(H,38,41).

What are the key properties of N-(2-aminophenyl)-4-(9H-fluoren-1-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?

N-(2-aminophenyl)-4-(9H-fluoren-1-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 655.77 g/mol, XLogP of 4.90, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-(9H-fluoren-1-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 3379796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).