N-[(2R)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2-(hydroxymethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]-2,6-dichlorobenzamide

C22H24Cl2N4O5S — CID 118070736

About N-[(2R)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2-(hydroxymethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]-2,6-dichlorobenzamide

N-[(2R)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2-(hydroxymethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]-2,6-dichlorobenzamide (PubChem CID 118070736) has the molecular formula C22H24Cl2N4O5S and a molecular weight of 527.43 g/mol. Its IUPAC name is N-[(2R)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2-(hydroxymethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]-2,6-dichlorobenzamide.

Molecular Properties

• Compound Name: N-[(2R)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2-(hydroxymethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]-2,6-dichlorobenzamide
• PubChem CID: 118070736
• Molecular Formula: C22H24Cl2N4O5S
• Molecular Weight: 527.43 g/mol
• Exact Mass: 526.08
• IUPAC Name: N-[(2R)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2-(hydroxymethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]-2,6-dichlorobenzamide
• SMILES: O=C(Nc1ccc2c(n1)N(S(=O)(=O)N1C[C@H]3CCC[C@H]3C1)C[C@H](CO)O2)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C22H24Cl2N4O5S/c23-16-5-2-6-17(24)20(16)22(30)26-19-8-7-18-21(25-19)28(11-15(12-29)33-18)34(31,32)27-9-13-3-1-4-14(13)10-27/h2,5-8,13-15,29H,1,3-4,9-12H2,(H,25,26,30)/t13-,14+,15-/m1/s1
• InChIKey: SBKORDDDJXASAL-QLFBSQMISA-N
• XLogP: 3.18
• 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	527.43
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2-(hydroxymethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]-2,6-dichlorobenzamide?

The IUPAC name of N-[(2R)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2-(hydroxymethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]-2,6-dichlorobenzamide (CID 118070736) is N-[(2R)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2-(hydroxymethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]-2,6-dichlorobenzamide.

What is the SMILES notation for N-[(2R)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2-(hydroxymethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]-2,6-dichlorobenzamide?

The canonical SMILES for N-[(2R)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2-(hydroxymethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]-2,6-dichlorobenzamide is O=C(Nc1ccc2c(n1)N(S(=O)(=O)N1C[C@H]3CCC[C@H]3C1)C[C@H](CO)O2)c1c(Cl)cccc1Cl.

What is the InChIKey of N-[(2R)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2-(hydroxymethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]-2,6-dichlorobenzamide?

The InChIKey is SBKORDDDJXASAL-QLFBSQMISA-N. The full InChI is InChI=1S/C22H24Cl2N4O5S/c23-16-5-2-6-17(24)20(16)22(30)26-19-8-7-18-21(25-19)28(11-15(12-29)33-18)34(31,32)27-9-13-3-1-4-14(13)10-27/h2,5-8,13-15,29H,1,3-4,9-12H2,(H,25,26,30)/t13-,14+,15-/m1/s1.

What are the key properties of N-[(2R)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2-(hydroxymethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]-2,6-dichlorobenzamide?

N-[(2R)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2-(hydroxymethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]-2,6-dichlorobenzamide has a molecular weight of 527.43 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-4-[[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]-2-(hydroxymethyl)-2,3-dihydropyrido[3,2-b][1,4]oxazin-6-yl]-2,6-dichlorobenzamide is sourced from PubChem (CID 118070736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).