N-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide

C19H28FN3O5S — CID 54642877

About N-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide

N-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide (PubChem CID 54642877) has the molecular formula C19H28FN3O5S and a molecular weight of 429.51 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
• PubChem CID: 54642877
• Molecular Formula: C19H28FN3O5S
• Molecular Weight: 429.51 g/mol
• Exact Mass: 429.17
• IUPAC Name: N-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
• SMILES: CN(C)CCCNC(=O)C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1
• InChI: InChI=1S/C19H28FN3O5S/c1-23(2)11-3-10-21-19(25)12-15-6-9-17(18(13-24)28-15)22-29(26,27)16-7-4-14(20)5-8-16/h4-9,15,17-18,22,24H,3,10-13H2,1-2H3,(H,21,25)/t15-,17-,18+/m0/s1
• InChIKey: HMDZWZQYIHAYFV-RYQLBKOJSA-N
• XLogP: 0.25
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.51
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide?

The IUPAC name of N-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide (CID 54642877) is N-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide?

The canonical SMILES for N-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide is CN(C)CCCNC(=O)C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1.

What is the InChIKey of N-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide?

The InChIKey is HMDZWZQYIHAYFV-RYQLBKOJSA-N. The full InChI is InChI=1S/C19H28FN3O5S/c1-23(2)11-3-10-21-19(25)12-15-6-9-17(18(13-24)28-15)22-29(26,27)16-7-4-14(20)5-8-16/h4-9,15,17-18,22,24H,3,10-13H2,1-2H3,(H,21,25)/t15-,17-,18+/m0/s1.

What are the key properties of N-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide?

N-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide has a molecular weight of 429.51 g/mol, XLogP of 0.25, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-2-[(2S,3S,6R)-3-[(4-fluorophenyl)sulfonylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide is sourced from PubChem (CID 54642877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).