3-[(2S)-3-[[8-[3-(furan-2-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

C28H35N3O8S2 — CID 138681172

About 3-[(2S)-3-[[8-[3-(furan-2-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

3-[(2S)-3-[[8-[3-(furan-2-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (PubChem CID 138681172) has the molecular formula C28H35N3O8S2 and a molecular weight of 605.74 g/mol. Its IUPAC name is 3-[(2S)-3-[[8-[3-(furan-2-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[(2S)-3-[[8-[3-(furan-2-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
• PubChem CID: 138681172
• Molecular Formula: C28H35N3O8S2
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.19
• IUPAC Name: 3-[(2S)-3-[[8-[3-(furan-2-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
• SMILES: CNS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4cccc(-c5ccco5)c4)CC3)C2)c1
• InChI: InChI=1S/C28H35N3O8S2/c1-29-40(33,34)25-7-3-6-24(16-25)38-20-23(32)18-30-22-17-28(39-19-22)10-12-31(13-11-28)41(35,36)26-8-2-5-21(15-26)27-9-4-14-37-27/h2-9,14-16,22-23,29-30,32H,10-13,17-20H2,1H3/t22?,23-/m0/s1
• InChIKey: GKLXDXSYEZEXMH-WCSIJFPASA-N
• XLogP: 2.20
• TPSA: 147.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-[[8-[3-(furan-2-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

The IUPAC name of 3-[(2S)-3-[[8-[3-(furan-2-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (CID 138681172) is 3-[(2S)-3-[[8-[3-(furan-2-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.

What is the SMILES notation for 3-[(2S)-3-[[8-[3-(furan-2-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

The canonical SMILES for 3-[(2S)-3-[[8-[3-(furan-2-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4cccc(-c5ccco5)c4)CC3)C2)c1.

What is the InChIKey of 3-[(2S)-3-[[8-[3-(furan-2-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

The InChIKey is GKLXDXSYEZEXMH-WCSIJFPASA-N. The full InChI is InChI=1S/C28H35N3O8S2/c1-29-40(33,34)25-7-3-6-24(16-25)38-20-23(32)18-30-22-17-28(39-19-22)10-12-31(13-11-28)41(35,36)26-8-2-5-21(15-26)27-9-4-14-37-27/h2-9,14-16,22-23,29-30,32H,10-13,17-20H2,1H3/t22?,23-/m0/s1.

What are the key properties of 3-[(2S)-3-[[8-[3-(furan-2-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

3-[(2S)-3-[[8-[3-(furan-2-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide has a molecular weight of 605.74 g/mol, XLogP of 2.20, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-3-[[8-[3-(furan-2-yl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138681172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).