3-[(2S)-2-hydroxy-3-[[(3R)-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]-N-methylbenzenesulfonamide

C26H37N5O8S2 — CID 138681241

About 3-[(2S)-2-hydroxy-3-[[(3R)-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]-N-methylbenzenesulfonamide

3-[(2S)-2-hydroxy-3-[[(3R)-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]-N-methylbenzenesulfonamide (PubChem CID 138681241) has the molecular formula C26H37N5O8S2 and a molecular weight of 611.74 g/mol. Its IUPAC name is 3-[(2S)-2-hydroxy-3-[[(3R)-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]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[(2S)-2-hydroxy-3-[[(3R)-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]-N-methylbenzenesulfonamide
• PubChem CID: 138681241
• Molecular Formula: C26H37N5O8S2
• Molecular Weight: 611.74 g/mol
• Exact Mass: 611.21
• IUPAC Name: 3-[(2S)-2-hydroxy-3-[[(3R)-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]-N-methylbenzenesulfonamide
• SMILES: CNS(=O)(=O)c1cccc(OC[C@@H](O)CN[C@H]2COC3(CCN(S(=O)(=O)c4cnc5c(c4)N(C)CCO5)CC3)C2)c1
• InChI: InChI=1S/C26H37N5O8S2/c1-27-40(33,34)22-5-3-4-21(12-22)38-18-20(32)15-28-19-14-26(39-17-19)6-8-31(9-7-26)41(35,36)23-13-24-25(29-16-23)37-11-10-30(24)2/h3-5,12-13,16,19-20,27-28,32H,6-11,14-15,17-18H2,1-2H3/t19-,20+/m1/s1
• InChIKey: LOWUZRPNZYJNOV-UXHICEINSA-N
• XLogP: 0.16
• TPSA: 159.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.74
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 3-[(2S)-2-hydroxy-3-[[(3R)-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]-N-methylbenzenesulfonamide (CID 138681241) is 3-[(2S)-2-hydroxy-3-[[(3R)-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]-N-methylbenzenesulfonamide.

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

The canonical SMILES for 3-[(2S)-2-hydroxy-3-[[(3R)-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]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(OC[C@@H](O)CN[C@H]2COC3(CCN(S(=O)(=O)c4cnc5c(c4)N(C)CCO5)CC3)C2)c1.

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

The InChIKey is LOWUZRPNZYJNOV-UXHICEINSA-N. The full InChI is InChI=1S/C26H37N5O8S2/c1-27-40(33,34)22-5-3-4-21(12-22)38-18-20(32)15-28-19-14-26(39-17-19)6-8-31(9-7-26)41(35,36)23-13-24-25(29-16-23)37-11-10-30(24)2/h3-5,12-13,16,19-20,27-28,32H,6-11,14-15,17-18H2,1-2H3/t19-,20+/m1/s1.

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

3-[(2S)-2-hydroxy-3-[[(3R)-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]-N-methylbenzenesulfonamide has a molecular weight of 611.74 g/mol, XLogP of 0.16, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-hydroxy-3-[[(3R)-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]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138681241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).