2,6-dichloro-N-[(2R)-4-[(3S,4R)-3,4-dimethylpiperidin-1-yl]sulfonyl-2-(hydroxymethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide

C22H26Cl2N4O5S — CID 118070854

About 2,6-dichloro-N-[(2R)-4-[(3S,4R)-3,4-dimethylpiperidin-1-yl]sulfonyl-2-(hydroxymethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide

2,6-dichloro-N-[(2R)-4-[(3S,4R)-3,4-dimethylpiperidin-1-yl]sulfonyl-2-(hydroxymethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide (PubChem CID 118070854) has the molecular formula C22H26Cl2N4O5S and a molecular weight of 529.45 g/mol. Its IUPAC name is 2,6-dichloro-N-[(2R)-4-[(3S,4R)-3,4-dimethylpiperidin-1-yl]sulfonyl-2-(hydroxymethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide.

Molecular Properties

• Compound Name: 2,6-dichloro-N-[(2R)-4-[(3S,4R)-3,4-dimethylpiperidin-1-yl]sulfonyl-2-(hydroxymethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide
• PubChem CID: 118070854
• Molecular Formula: C22H26Cl2N4O5S
• Molecular Weight: 529.45 g/mol
• Exact Mass: 528.10
• IUPAC Name: 2,6-dichloro-N-[(2R)-4-[(3S,4R)-3,4-dimethylpiperidin-1-yl]sulfonyl-2-(hydroxymethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide
• SMILES: C[C@@H]1CCN(S(=O)(=O)N2C[C@H](CO)Oc3ccc(NC(=O)c4c(Cl)cccc4Cl)nc32)C[C@H]1C
• InChI: InChI=1S/C22H26Cl2N4O5S/c1-13-8-9-27(10-14(13)2)34(31,32)28-11-15(12-29)33-18-6-7-19(25-21(18)28)26-22(30)20-16(23)4-3-5-17(20)24/h3-7,13-15,29H,8-12H2,1-2H3,(H,25,26,30)/t13-,14-,15-/m1/s1
• InChIKey: DUPYSJUFPIDEPD-RBSFLKMASA-N
• XLogP: 3.42
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.45
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(2R)-4-[(3S,4R)-3,4-dimethylpiperidin-1-yl]sulfonyl-2-(hydroxymethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide?

The IUPAC name of 2,6-dichloro-N-[(2R)-4-[(3S,4R)-3,4-dimethylpiperidin-1-yl]sulfonyl-2-(hydroxymethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide (CID 118070854) is 2,6-dichloro-N-[(2R)-4-[(3S,4R)-3,4-dimethylpiperidin-1-yl]sulfonyl-2-(hydroxymethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide.

What is the SMILES notation for 2,6-dichloro-N-[(2R)-4-[(3S,4R)-3,4-dimethylpiperidin-1-yl]sulfonyl-2-(hydroxymethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide?

The canonical SMILES for 2,6-dichloro-N-[(2R)-4-[(3S,4R)-3,4-dimethylpiperidin-1-yl]sulfonyl-2-(hydroxymethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide is C[C@@H]1CCN(S(=O)(=O)N2C[C@H](CO)Oc3ccc(NC(=O)c4c(Cl)cccc4Cl)nc32)C[C@H]1C.

What is the InChIKey of 2,6-dichloro-N-[(2R)-4-[(3S,4R)-3,4-dimethylpiperidin-1-yl]sulfonyl-2-(hydroxymethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide?

The InChIKey is DUPYSJUFPIDEPD-RBSFLKMASA-N. The full InChI is InChI=1S/C22H26Cl2N4O5S/c1-13-8-9-27(10-14(13)2)34(31,32)28-11-15(12-29)33-18-6-7-19(25-21(18)28)26-22(30)20-16(23)4-3-5-17(20)24/h3-7,13-15,29H,8-12H2,1-2H3,(H,25,26,30)/t13-,14-,15-/m1/s1.

What are the key properties of 2,6-dichloro-N-[(2R)-4-[(3S,4R)-3,4-dimethylpiperidin-1-yl]sulfonyl-2-(hydroxymethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide?

2,6-dichloro-N-[(2R)-4-[(3S,4R)-3,4-dimethylpiperidin-1-yl]sulfonyl-2-(hydroxymethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide has a molecular weight of 529.45 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-N-[(2R)-4-[(3S,4R)-3,4-dimethylpiperidin-1-yl]sulfonyl-2-(hydroxymethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]benzamide is sourced from PubChem (CID 118070854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).