3-[3-[[8-(5-bromo-2-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

C25H34BrN3O8S2 — CID 175066931

About 3-[3-[[8-(5-bromo-2-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

3-[3-[[8-(5-bromo-2-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (PubChem CID 175066931) has the molecular formula C25H34BrN3O8S2 and a molecular weight of 648.60 g/mol. Its IUPAC name is 3-[3-[[8-(5-bromo-2-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[3-[[8-(5-bromo-2-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
• PubChem CID: 175066931
• Molecular Formula: C25H34BrN3O8S2
• Molecular Weight: 648.60 g/mol
• Exact Mass: 647.10
• IUPAC Name: 3-[3-[[8-(5-bromo-2-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
• SMILES: CNS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4cc(Br)ccc4OC)CC3)C2)c1
• InChI: InChI=1S/C25H34BrN3O8S2/c1-27-38(31,32)22-5-3-4-21(13-22)36-17-20(30)15-28-19-14-25(37-16-19)8-10-29(11-9-25)39(33,34)24-12-18(26)6-7-23(24)35-2/h3-7,12-13,19-20,27-28,30H,8-11,14-17H2,1-2H3
• InChIKey: WMARWGSYGSDDPP-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 143.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.60
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[3-[[8-(5-bromo-2-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (CID 175066931) is 3-[3-[[8-(5-bromo-2-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.

What is the SMILES notation for 3-[3-[[8-(5-bromo-2-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

The canonical SMILES for 3-[3-[[8-(5-bromo-2-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4cc(Br)ccc4OC)CC3)C2)c1.

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

The InChIKey is WMARWGSYGSDDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34BrN3O8S2/c1-27-38(31,32)22-5-3-4-21(13-22)36-17-20(30)15-28-19-14-25(37-16-19)8-10-29(11-9-25)39(33,34)24-12-18(26)6-7-23(24)35-2/h3-7,12-13,19-20,27-28,30H,8-11,14-17H2,1-2H3.

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

3-[3-[[8-(5-bromo-2-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide has a molecular weight of 648.60 g/mol, XLogP of 1.71, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[8-(5-bromo-2-methoxyphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 175066931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).