N-(2,2-difluoroethyl)-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

C27H37F2N5O8S2 — CID 138680941

IUPACN-(2,2-difluoroethyl)-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
SMILESCN1CCOc2ncc(S(=O)(=O)N3CCC4(CC3)CC(NCC(O)COc3cccc(S(=O)(=O)NCC(F)F)c3)CO4)cc21
InChIInChI=1S/C27H37F2N5O8S2/c1-33-9-10-40-26-24(33)12-23(15-31-26)44(38,39)34-7-5-27(6-8-34)13-19(17-42-27)30-14-20(35)18-41-21-3-2-4-22(11-21)43(36,37)32-16-25(28)29/h2-4,11-12,15,19-20,25,30,32,35H,5-10,13-14,16-18H2,1H3
InChIKeyYZCXIOACISAWFO-UHFFFAOYSA-N
MW661.75 g/mol
LogP0.80
Rot. Bonds12

About N-(2,2-difluoroethyl)-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

N-(2,2-difluoroethyl)-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 138680941) has the molecular formula C27H37F2N5O8S2 and a molecular weight of 661.75 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-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 NameN-(2,2-difluoroethyl)-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 CID138680941
Molecular FormulaC27H37F2N5O8S2
Molecular Weight661.75 g/mol
Exact Mass661.21
IUPAC NameN-(2,2-difluoroethyl)-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
SMILESCN1CCOc2ncc(S(=O)(=O)N3CCC4(CC3)CC(NCC(O)COc3cccc(S(=O)(=O)NCC(F)F)c3)CO4)cc21
InChIInChI=1S/C27H37F2N5O8S2/c1-33-9-10-40-26-24(33)12-23(15-31-26)44(38,39)34-7-5-27(6-8-34)13-19(17-42-27)30-14-20(35)18-41-21-3-2-4-22(11-21)43(36,37)32-16-25(28)29/h2-4,11-12,15,19-20,25,30,32,35H,5-10,13-14,16-18H2,1H3
InChIKeyYZCXIOACISAWFO-UHFFFAOYSA-N
XLogP0.80
TPSA159.63 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.75
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-(2,2-difluoroethyl)-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 N-(2,2-difluoroethyl)-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 N-(2,2-difluoroethyl)-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 138680941) is N-(2,2-difluoroethyl)-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 N-(2,2-difluoroethyl)-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 N-(2,2-difluoroethyl)-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(=O)(=O)NCC(F)F)c3)CO4)cc21.
What is the InChIKey of N-(2,2-difluoroethyl)-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 YZCXIOACISAWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F2N5O8S2/c1-33-9-10-40-26-24(33)12-23(15-31-26)44(38,39)34-7-5-27(6-8-34)13-19(17-42-27)30-14-20(35)18-41-21-3-2-4-22(11-21)43(36,37)32-16-25(28)29/h2-4,11-12,15,19-20,25,30,32,35H,5-10,13-14,16-18H2,1H3.
What are the key properties of N-(2,2-difluoroethyl)-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?
N-(2,2-difluoroethyl)-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 661.75 g/mol, XLogP of 0.80, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-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 138680941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).