3-[2-hydroxy-3-[[8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide

C25H35N5O8S2 — CID 138680670

IUPAC3-[2-hydroxy-3-[[8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide
SMILESCN1CCOc2ncc(S(=O)(=O)N3CCC4(CC3)CC(NCC(O)COc3cccc(S(N)(=O)=O)c3)CO4)cc21
InChIInChI=1S/C25H35N5O8S2/c1-29-9-10-36-24-23(29)12-22(15-28-24)40(34,35)30-7-5-25(6-8-30)13-18(16-38-25)27-14-19(31)17-37-20-3-2-4-21(11-20)39(26,32)33/h2-4,11-12,15,18-19,27,31H,5-10,13-14,16-17H2,1H3,(H2,26,32,33)
InChIKeyACNODCWJJMJHLD-UHFFFAOYSA-N
MW597.72 g/mol
LogP-0.10
Rot. Bonds9

About 3-[2-hydroxy-3-[[8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide

3-[2-hydroxy-3-[[8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide (PubChem CID 138680670) has the molecular formula C25H35N5O8S2 and a molecular weight of 597.72 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[[8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide.

Molecular Properties

Compound Name3-[2-hydroxy-3-[[8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide
PubChem CID138680670
Molecular FormulaC25H35N5O8S2
Molecular Weight597.72 g/mol
Exact Mass597.19
IUPAC Name3-[2-hydroxy-3-[[8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide
SMILESCN1CCOc2ncc(S(=O)(=O)N3CCC4(CC3)CC(NCC(O)COc3cccc(S(N)(=O)=O)c3)CO4)cc21
InChIInChI=1S/C25H35N5O8S2/c1-29-9-10-36-24-23(29)12-22(15-28-24)40(34,35)30-7-5-25(6-8-30)13-18(16-38-25)27-14-19(31)17-37-20-3-2-4-21(11-20)39(26,32)33/h2-4,11-12,15,18-19,27,31H,5-10,13-14,16-17H2,1H3,(H2,26,32,33)
InChIKeyACNODCWJJMJHLD-UHFFFAOYSA-N
XLogP-0.10
TPSA173.62 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.72
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3-[2-hydroxy-3-[[8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[[8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide?
The IUPAC name of 3-[2-hydroxy-3-[[8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide (CID 138680670) is 3-[2-hydroxy-3-[[8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide.
What is the SMILES notation for 3-[2-hydroxy-3-[[8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide?
The canonical SMILES for 3-[2-hydroxy-3-[[8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide is CN1CCOc2ncc(S(=O)(=O)N3CCC4(CC3)CC(NCC(O)COc3cccc(S(N)(=O)=O)c3)CO4)cc21.
What is the InChIKey of 3-[2-hydroxy-3-[[8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide?
The InChIKey is ACNODCWJJMJHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O8S2/c1-29-9-10-36-24-23(29)12-22(15-28-24)40(34,35)30-7-5-25(6-8-30)13-18(16-38-25)27-14-19(31)17-37-20-3-2-4-21(11-20)39(26,32)33/h2-4,11-12,15,18-19,27,31H,5-10,13-14,16-17H2,1H3,(H2,26,32,33).
What are the key properties of 3-[2-hydroxy-3-[[8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide?
3-[2-hydroxy-3-[[8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide has a molecular weight of 597.72 g/mol, XLogP of -0.10, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-[[8-[(1-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide is sourced from PubChem (CID 138680670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).