3-[(2S)-3-[[8-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

C26H34BrN3O8S2 — CID 138681442

About 3-[(2S)-3-[[8-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

3-[(2S)-3-[[8-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (PubChem CID 138681442) has the molecular formula C26H34BrN3O8S2 and a molecular weight of 660.61 g/mol. Its IUPAC name is 3-[(2S)-3-[[8-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[(2S)-3-[[8-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
• PubChem CID: 138681442
• Molecular Formula: C26H34BrN3O8S2
• Molecular Weight: 660.61 g/mol
• Exact Mass: 659.10
• IUPAC Name: 3-[(2S)-3-[[8-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)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)c4cc(Br)cc5c4OCC5)CC3)C2)c1
• InChI: InChI=1S/C26H34BrN3O8S2/c1-28-39(32,33)23-4-2-3-22(13-23)37-17-21(31)15-29-20-14-26(38-16-20)6-8-30(9-7-26)40(34,35)24-12-19(27)11-18-5-10-36-25(18)24/h2-4,11-13,20-21,28-29,31H,5-10,14-17H2,1H3/t20?,21-/m0/s1
• InChIKey: UPEUBZLOIFZVSB-LBAQZLPGSA-N
• XLogP: 1.63
• TPSA: 143.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.61
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-[[8-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

The IUPAC name of 3-[(2S)-3-[[8-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (CID 138681442) is 3-[(2S)-3-[[8-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)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-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

The canonical SMILES for 3-[(2S)-3-[[8-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)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)c4cc(Br)cc5c4OCC5)CC3)C2)c1.

What is the InChIKey of 3-[(2S)-3-[[8-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

The InChIKey is UPEUBZLOIFZVSB-LBAQZLPGSA-N. The full InChI is InChI=1S/C26H34BrN3O8S2/c1-28-39(32,33)23-4-2-3-22(13-23)37-17-21(31)15-29-20-14-26(38-16-20)6-8-30(9-7-26)40(34,35)24-12-19(27)11-18-5-10-36-25(18)24/h2-4,11-13,20-21,28-29,31H,5-10,14-17H2,1H3/t20?,21-/m0/s1.

What are the key properties of 3-[(2S)-3-[[8-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

3-[(2S)-3-[[8-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide has a molecular weight of 660.61 g/mol, XLogP of 1.63, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-3-[[8-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138681442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).