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

C28H36N4O8S2 — CID 138681487

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

3-[(2S)-3-[[(3R)-8-(1-ethyl-4-oxoquinolin-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]benzenesulfonamide (PubChem CID 138681487) has the molecular formula C28H36N4O8S2 and a molecular weight of 620.75 g/mol. Its IUPAC name is 3-[(2S)-3-[[(3R)-8-(1-ethyl-4-oxoquinolin-3-yl)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-oxoquinolin-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]benzenesulfonamide
• PubChem CID: 138681487
• Molecular Formula: C28H36N4O8S2
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.20
• IUPAC Name: 3-[(2S)-3-[[(3R)-8-(1-ethyl-4-oxoquinolin-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]benzenesulfonamide
• SMILES: CCn1cc(S(=O)(=O)N2CCC3(CC2)C[C@@H](NC[C@H](O)COc2cccc(S(N)(=O)=O)c2)CO3)c(=O)c2ccccc21
• InChI: InChI=1S/C28H36N4O8S2/c1-2-31-17-26(27(34)24-8-3-4-9-25(24)31)42(37,38)32-12-10-28(11-13-32)15-20(18-40-28)30-16-21(33)19-39-22-6-5-7-23(14-22)41(29,35)36/h3-9,14,17,20-21,30,33H,2,10-13,15-16,18-19H2,1H3,(H2,29,35,36)/t20-,21+/m1/s1
• InChIKey: JUYOGOGBOANTCV-RTWAWAEBSA-N
• XLogP: 1.01
• TPSA: 170.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	1.01
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-oxoquinolin-3-yl)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-oxoquinolin-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]benzenesulfonamide (CID 138681487) is 3-[(2S)-3-[[(3R)-8-(1-ethyl-4-oxoquinolin-3-yl)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-oxoquinolin-3-yl)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-oxoquinolin-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]benzenesulfonamide is CCn1cc(S(=O)(=O)N2CCC3(CC2)C[C@@H](NC[C@H](O)COc2cccc(S(N)(=O)=O)c2)CO3)c(=O)c2ccccc21.

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

The InChIKey is JUYOGOGBOANTCV-RTWAWAEBSA-N. The full InChI is InChI=1S/C28H36N4O8S2/c1-2-31-17-26(27(34)24-8-3-4-9-25(24)31)42(37,38)32-12-10-28(11-13-32)15-20(18-40-28)30-16-21(33)19-39-22-6-5-7-23(14-22)41(29,35)36/h3-9,14,17,20-21,30,33H,2,10-13,15-16,18-19H2,1H3,(H2,29,35,36)/t20-,21+/m1/s1.

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

3-[(2S)-3-[[(3R)-8-(1-ethyl-4-oxoquinolin-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]benzenesulfonamide has a molecular weight of 620.75 g/mol, XLogP of 1.01, 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-oxoquinolin-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]benzenesulfonamide is sourced from PubChem (CID 138681487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).