3-[(2S)-2-hydroxy-3-[[(3R)-8-[(8-methyl-4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide

C28H36N4O8S2 — CID 138681201

About 3-[(2S)-2-hydroxy-3-[[(3R)-8-[(8-methyl-4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide

3-[(2S)-2-hydroxy-3-[[(3R)-8-[(8-methyl-4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (PubChem CID 138681201) has the molecular formula C28H36N4O8S2 and a molecular weight of 620.75 g/mol. Its IUPAC name is 3-[(2S)-2-hydroxy-3-[[(3R)-8-[(8-methyl-4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[(2S)-2-hydroxy-3-[[(3R)-8-[(8-methyl-4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
• PubChem CID: 138681201
• Molecular Formula: C28H36N4O8S2
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.20
• IUPAC Name: 3-[(2S)-2-hydroxy-3-[[(3R)-8-[(8-methyl-4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
• SMILES: CNS(=O)(=O)c1cccc(OC[C@@H](O)CN[C@H]2COC3(CCN(S(=O)(=O)c4c[nH]c5c(C)cccc5c4=O)CC3)C2)c1
• InChI: InChI=1S/C28H36N4O8S2/c1-19-5-3-8-24-26(19)31-16-25(27(24)34)42(37,38)32-11-9-28(10-12-32)14-20(17-40-28)30-15-21(33)18-39-22-6-4-7-23(13-22)41(35,36)29-2/h3-8,13,16,20-21,29-30,33H,9-12,14-15,17-18H2,1-2H3,(H,31,34)/t20-,21+/m1/s1
• InChIKey: IVFFBDYMNDVKNB-RTWAWAEBSA-N
• XLogP: 1.09
• TPSA: 167.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-hydroxy-3-[[(3R)-8-[(8-methyl-4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

The IUPAC name of 3-[(2S)-2-hydroxy-3-[[(3R)-8-[(8-methyl-4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (CID 138681201) is 3-[(2S)-2-hydroxy-3-[[(3R)-8-[(8-methyl-4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide.

What is the SMILES notation for 3-[(2S)-2-hydroxy-3-[[(3R)-8-[(8-methyl-4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

The canonical SMILES for 3-[(2S)-2-hydroxy-3-[[(3R)-8-[(8-methyl-4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(OC[C@@H](O)CN[C@H]2COC3(CCN(S(=O)(=O)c4c[nH]c5c(C)cccc5c4=O)CC3)C2)c1.

What is the InChIKey of 3-[(2S)-2-hydroxy-3-[[(3R)-8-[(8-methyl-4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

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

What are the key properties of 3-[(2S)-2-hydroxy-3-[[(3R)-8-[(8-methyl-4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

3-[(2S)-2-hydroxy-3-[[(3R)-8-[(8-methyl-4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide has a molecular weight of 620.75 g/mol, XLogP of 1.09, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-hydroxy-3-[[(3R)-8-[(8-methyl-4-oxo-1H-quinolin-3-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138681201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).