N-(2-fluoroethyl)-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

C27H38FN5O8S2 — CID 138680976

About N-(2-fluoroethyl)-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-fluoroethyl)-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 138680976) has the molecular formula C27H38FN5O8S2 and a molecular weight of 643.76 g/mol. Its IUPAC name is N-(2-fluoroethyl)-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 Name: N-(2-fluoroethyl)-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: 138680976
• Molecular Formula: C27H38FN5O8S2
• Molecular Weight: 643.76 g/mol
• Exact Mass: 643.21
• IUPAC Name: N-(2-fluoroethyl)-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
• SMILES: CN1CCOc2ncc(S(=O)(=O)N3CCC4(CC3)CC(NCC(O)COc3cccc(S(=O)(=O)NCCF)c3)CO4)cc21
• InChI: InChI=1S/C27H38FN5O8S2/c1-32-11-12-39-26-25(32)14-24(17-30-26)43(37,38)33-9-5-27(6-10-33)15-20(18-41-27)29-16-21(34)19-40-22-3-2-4-23(13-22)42(35,36)31-8-7-28/h2-4,13-14,17,20-21,29,31,34H,5-12,15-16,18-19H2,1H3
• InChIKey: PNNQRZDFRAMSBP-UHFFFAOYSA-N
• XLogP: 0.50
• TPSA: 159.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.76
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoroethyl)-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-fluoroethyl)-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 138680976) is N-(2-fluoroethyl)-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-fluoroethyl)-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-fluoroethyl)-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)NCCF)c3)CO4)cc21.

What is the InChIKey of N-(2-fluoroethyl)-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 PNNQRZDFRAMSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN5O8S2/c1-32-11-12-39-26-25(32)14-24(17-30-26)43(37,38)33-9-5-27(6-10-33)15-20(18-41-27)29-16-21(34)19-40-22-3-2-4-23(13-22)42(35,36)31-8-7-28/h2-4,13-14,17,20-21,29,31,34H,5-12,15-16,18-19H2,1H3.

What are the key properties of N-(2-fluoroethyl)-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-fluoroethyl)-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 643.76 g/mol, XLogP of 0.50, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluoroethyl)-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 138680976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).