3-[(2S)-2-hydroxy-3-[[8-[(6-methoxy-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]-N-methylbenzenesulfonamide

C27H39N5O9S2 — CID 175346423

About 3-[(2S)-2-hydroxy-3-[[8-[(6-methoxy-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]-N-methylbenzenesulfonamide

3-[(2S)-2-hydroxy-3-[[8-[(6-methoxy-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]-N-methylbenzenesulfonamide (PubChem CID 175346423) has the molecular formula C27H39N5O9S2 and a molecular weight of 641.77 g/mol. Its IUPAC name is 3-[(2S)-2-hydroxy-3-[[8-[(6-methoxy-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]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[(2S)-2-hydroxy-3-[[8-[(6-methoxy-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]-N-methylbenzenesulfonamide
• PubChem CID: 175346423
• Molecular Formula: C27H39N5O9S2
• Molecular Weight: 641.77 g/mol
• Exact Mass: 641.22
• IUPAC Name: 3-[(2S)-2-hydroxy-3-[[8-[(6-methoxy-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]-N-methylbenzenesulfonamide
• SMILES: CNS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4cc5c(nc4OC)OCCN5C)CC3)C2)c1
• InChI: InChI=1S/C27H39N5O9S2/c1-28-42(34,35)22-6-4-5-21(13-22)40-18-20(33)16-29-19-15-27(41-17-19)7-9-32(10-8-27)43(36,37)24-14-23-25(30-26(24)38-3)39-12-11-31(23)2/h4-6,13-14,19-20,28-29,33H,7-12,15-18H2,1-3H3/t19?,20-/m0/s1
• InChIKey: QPAMJGBRXBDYRP-ANYOKISRSA-N
• XLogP: 0.17
• TPSA: 168.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.77
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-hydroxy-3-[[8-[(6-methoxy-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]-N-methylbenzenesulfonamide?

The IUPAC name of 3-[(2S)-2-hydroxy-3-[[8-[(6-methoxy-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]-N-methylbenzenesulfonamide (CID 175346423) is 3-[(2S)-2-hydroxy-3-[[8-[(6-methoxy-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]-N-methylbenzenesulfonamide.

What is the SMILES notation for 3-[(2S)-2-hydroxy-3-[[8-[(6-methoxy-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]-N-methylbenzenesulfonamide?

The canonical SMILES for 3-[(2S)-2-hydroxy-3-[[8-[(6-methoxy-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]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4cc5c(nc4OC)OCCN5C)CC3)C2)c1.

What is the InChIKey of 3-[(2S)-2-hydroxy-3-[[8-[(6-methoxy-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]-N-methylbenzenesulfonamide?

The InChIKey is QPAMJGBRXBDYRP-ANYOKISRSA-N. The full InChI is InChI=1S/C27H39N5O9S2/c1-28-42(34,35)22-6-4-5-21(13-22)40-18-20(33)16-29-19-15-27(41-17-19)7-9-32(10-8-27)43(36,37)24-14-23-25(30-26(24)38-3)39-12-11-31(23)2/h4-6,13-14,19-20,28-29,33H,7-12,15-18H2,1-3H3/t19?,20-/m0/s1.

What are the key properties of 3-[(2S)-2-hydroxy-3-[[8-[(6-methoxy-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]-N-methylbenzenesulfonamide?

3-[(2S)-2-hydroxy-3-[[8-[(6-methoxy-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]-N-methylbenzenesulfonamide has a molecular weight of 641.77 g/mol, XLogP of 0.17, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-hydroxy-3-[[8-[(6-methoxy-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]-N-methylbenzenesulfonamide is sourced from PubChem (CID 175346423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).