3-[(2S)-3-[[(3R)-8-[(1-ethyl-4-oxo-3-pyridinyl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]benzenesulfonamide

C24H34N4O8S2 — CID 138681361

About 3-[(2S)-3-[[(3R)-8-[(1-ethyl-4-oxo-3-pyridinyl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]benzenesulfonamide

3-[(2S)-3-[[(3R)-8-[(1-ethyl-4-oxo-3-pyridinyl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]benzenesulfonamide (PubChem CID 138681361) has the molecular formula C24H34N4O8S2 and a molecular weight of 570.69 g/mol. Its IUPAC name is 3-[(2S)-3-[[(3R)-8-[(1-ethyl-4-oxo-3-pyridinyl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[(2S)-3-[[(3R)-8-[(1-ethyl-4-oxo-3-pyridinyl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]benzenesulfonamide
• PubChem CID: 138681361
• Molecular Formula: C24H34N4O8S2
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.18
• IUPAC Name: 3-[(2S)-3-[[(3R)-8-[(1-ethyl-4-oxo-3-pyridinyl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]benzenesulfonamide
• SMILES: CCn1ccc(=O)c(S(=O)(=O)N2CCC3(CC2)C[C@@H](NC[C@H](O)COc2cccc(S(N)(=O)=O)c2)CO3)c1
• InChI: InChI=1S/C24H34N4O8S2/c1-2-27-9-6-22(30)23(15-27)38(33,34)28-10-7-24(8-11-28)13-18(16-36-24)26-14-19(29)17-35-20-4-3-5-21(12-20)37(25,31)32/h3-6,9,12,15,18-19,26,29H,2,7-8,10-11,13-14,16-17H2,1H3,(H2,25,31,32)/t18-,19+/m1/s1
• InChIKey: TWFGVORRGQITHX-MOPGFXCFSA-N
• XLogP: -0.14
• TPSA: 170.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-[[(3R)-8-[(1-ethyl-4-oxo-3-pyridinyl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]benzenesulfonamide?

The IUPAC name of 3-[(2S)-3-[[(3R)-8-[(1-ethyl-4-oxo-3-pyridinyl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]benzenesulfonamide (CID 138681361) is 3-[(2S)-3-[[(3R)-8-[(1-ethyl-4-oxo-3-pyridinyl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]benzenesulfonamide.

What is the SMILES notation for 3-[(2S)-3-[[(3R)-8-[(1-ethyl-4-oxo-3-pyridinyl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]benzenesulfonamide?

The canonical SMILES for 3-[(2S)-3-[[(3R)-8-[(1-ethyl-4-oxo-3-pyridinyl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]benzenesulfonamide is CCn1ccc(=O)c(S(=O)(=O)N2CCC3(CC2)C[C@@H](NC[C@H](O)COc2cccc(S(N)(=O)=O)c2)CO3)c1.

What is the InChIKey of 3-[(2S)-3-[[(3R)-8-[(1-ethyl-4-oxo-3-pyridinyl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]benzenesulfonamide?

The InChIKey is TWFGVORRGQITHX-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H34N4O8S2/c1-2-27-9-6-22(30)23(15-27)38(33,34)28-10-7-24(8-11-28)13-18(16-36-24)26-14-19(29)17-35-20-4-3-5-21(12-20)37(25,31)32/h3-6,9,12,15,18-19,26,29H,2,7-8,10-11,13-14,16-17H2,1H3,(H2,25,31,32)/t18-,19+/m1/s1.

What are the key properties of 3-[(2S)-3-[[(3R)-8-[(1-ethyl-4-oxo-3-pyridinyl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]benzenesulfonamide?

3-[(2S)-3-[[(3R)-8-[(1-ethyl-4-oxo-3-pyridinyl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]benzenesulfonamide has a molecular weight of 570.69 g/mol, XLogP of -0.14, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-3-[[(3R)-8-[(1-ethyl-4-oxo-3-pyridinyl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]benzenesulfonamide is sourced from PubChem (CID 138681361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).