1-(2,5-difluorophenyl)-3-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]urea

C22H27F2N3O5S — CID 54640272

About 1-(2,5-difluorophenyl)-3-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]urea

1-(2,5-difluorophenyl)-3-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]urea (PubChem CID 54640272) has the molecular formula C22H27F2N3O5S and a molecular weight of 483.54 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-(2,5-difluorophenyl)-3-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]urea
• PubChem CID: 54640272
• Molecular Formula: C22H27F2N3O5S
• Molecular Weight: 483.54 g/mol
• Exact Mass: 483.16
• IUPAC Name: 1-(2,5-difluorophenyl)-3-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]urea
• SMILES: Cc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)Nc3cc(F)ccc3F)O[C@@H]2CO)c1
• InChI: InChI=1S/C22H27F2N3O5S/c1-14-3-2-4-17(11-14)33(30,31)27-19-8-6-16(32-21(19)13-28)9-10-25-22(29)26-20-12-15(23)5-7-18(20)24/h2-5,7,11-12,16,19,21,27-28H,6,8-10,13H2,1H3,(H2,25,26,29)/t16-,19-,21-/m1/s1
• InChIKey: GELVUGAWQDMXAC-OZOXKJRCSA-N
• XLogP: 2.67
• TPSA: 116.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.54
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]urea?

The IUPAC name of 1-(2,5-difluorophenyl)-3-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]urea (CID 54640272) is 1-(2,5-difluorophenyl)-3-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]urea.

What is the SMILES notation for 1-(2,5-difluorophenyl)-3-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]urea?

The canonical SMILES for 1-(2,5-difluorophenyl)-3-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]urea is Cc1cccc(S(=O)(=O)N[C@@H]2CC[C@H](CCNC(=O)Nc3cc(F)ccc3F)O[C@@H]2CO)c1.

What is the InChIKey of 1-(2,5-difluorophenyl)-3-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]urea?

The InChIKey is GELVUGAWQDMXAC-OZOXKJRCSA-N. The full InChI is InChI=1S/C22H27F2N3O5S/c1-14-3-2-4-17(11-14)33(30,31)27-19-8-6-16(32-21(19)13-28)9-10-25-22(29)26-20-12-15(23)5-7-18(20)24/h2-5,7,11-12,16,19,21,27-28H,6,8-10,13H2,1H3,(H2,25,26,29)/t16-,19-,21-/m1/s1.

What are the key properties of 1-(2,5-difluorophenyl)-3-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]urea?

1-(2,5-difluorophenyl)-3-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]urea has a molecular weight of 483.54 g/mol, XLogP of 2.67, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-difluorophenyl)-3-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]urea is sourced from PubChem (CID 54640272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).