3-[(2S)-2-hydroxy-3-[[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide

C26H32N4O7S2 — CID 138681094

About 3-[(2S)-2-hydroxy-3-[[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide

3-[(2S)-2-hydroxy-3-[[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide (PubChem CID 138681094) has the molecular formula C26H32N4O7S2 and a molecular weight of 576.70 g/mol. Its IUPAC name is 3-[(2S)-2-hydroxy-3-[[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[(2S)-2-hydroxy-3-[[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide
• PubChem CID: 138681094
• Molecular Formula: C26H32N4O7S2
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.17
• IUPAC Name: 3-[(2S)-2-hydroxy-3-[[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide
• SMILES: NS(=O)(=O)c1cccc(OC[C@@H](O)CN[C@H]2COC3(CCN(S(=O)(=O)c4ccc5ncccc5c4)CC3)C2)c1
• InChI: InChI=1S/C26H32N4O7S2/c27-38(32,33)23-5-1-4-22(14-23)36-18-21(31)16-29-20-15-26(37-17-20)8-11-30(12-9-26)39(34,35)24-6-7-25-19(13-24)3-2-10-28-25/h1-7,10,13-14,20-21,29,31H,8-9,11-12,15-18H2,(H2,27,32,33)/t20-,21+/m1/s1
• InChIKey: BVWONQKAUMUNMT-RTWAWAEBSA-N
• XLogP: 1.22
• TPSA: 161.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-hydroxy-3-[[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide?

The IUPAC name of 3-[(2S)-2-hydroxy-3-[[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide (CID 138681094) is 3-[(2S)-2-hydroxy-3-[[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide.

What is the SMILES notation for 3-[(2S)-2-hydroxy-3-[[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide?

The canonical SMILES for 3-[(2S)-2-hydroxy-3-[[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide is NS(=O)(=O)c1cccc(OC[C@@H](O)CN[C@H]2COC3(CCN(S(=O)(=O)c4ccc5ncccc5c4)CC3)C2)c1.

What is the InChIKey of 3-[(2S)-2-hydroxy-3-[[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide?

The InChIKey is BVWONQKAUMUNMT-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H32N4O7S2/c27-38(32,33)23-5-1-4-22(14-23)36-18-21(31)16-29-20-15-26(37-17-20)8-11-30(12-9-26)39(34,35)24-6-7-25-19(13-24)3-2-10-28-25/h1-7,10,13-14,20-21,29,31H,8-9,11-12,15-18H2,(H2,27,32,33)/t20-,21+/m1/s1.

What are the key properties of 3-[(2S)-2-hydroxy-3-[[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide?

3-[(2S)-2-hydroxy-3-[[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide has a molecular weight of 576.70 g/mol, XLogP of 1.22, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-hydroxy-3-[[(3R)-8-quinolin-6-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide is sourced from PubChem (CID 138681094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).