1-[[8-[3-(6-amino-3-pyridinyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol

C29H36N4O7S2 — CID 139485955

About 1-[[8-[3-(6-amino-3-pyridinyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol

1-[[8-[3-(6-amino-3-pyridinyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol (PubChem CID 139485955) has the molecular formula C29H36N4O7S2 and a molecular weight of 616.76 g/mol. Its IUPAC name is 1-[[8-[3-(6-amino-3-pyridinyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-[[8-[3-(6-amino-3-pyridinyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol
• PubChem CID: 139485955
• Molecular Formula: C29H36N4O7S2
• Molecular Weight: 616.76 g/mol
• Exact Mass: 616.20
• IUPAC Name: 1-[[8-[3-(6-amino-3-pyridinyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol
• SMILES: CS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4cccc(-c5ccc(N)nc5)c4)CC3)C2)c1
• InChI: InChI=1S/C29H36N4O7S2/c1-41(35,36)26-6-3-5-25(15-26)39-20-24(34)18-31-23-16-29(40-19-23)10-12-33(13-11-29)42(37,38)27-7-2-4-21(14-27)22-8-9-28(30)32-17-22/h2-9,14-15,17,23-24,31,34H,10-13,16,18-20H2,1H3,(H2,30,32)
• InChIKey: MEJIKIAPBJUAOG-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 161.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.76
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[[8-[3-(6-amino-3-pyridinyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol?

The IUPAC name of 1-[[8-[3-(6-amino-3-pyridinyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol (CID 139485955) is 1-[[8-[3-(6-amino-3-pyridinyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol.

What is the SMILES notation for 1-[[8-[3-(6-amino-3-pyridinyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol?

The canonical SMILES for 1-[[8-[3-(6-amino-3-pyridinyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol is CS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4cccc(-c5ccc(N)nc5)c4)CC3)C2)c1.

What is the InChIKey of 1-[[8-[3-(6-amino-3-pyridinyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol?

The InChIKey is MEJIKIAPBJUAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O7S2/c1-41(35,36)26-6-3-5-25(15-26)39-20-24(34)18-31-23-16-29(40-19-23)10-12-33(13-11-29)42(37,38)27-7-2-4-21(14-27)22-8-9-28(30)32-17-22/h2-9,14-15,17,23-24,31,34H,10-13,16,18-20H2,1H3,(H2,30,32).

What are the key properties of 1-[[8-[3-(6-amino-3-pyridinyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol?

1-[[8-[3-(6-amino-3-pyridinyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol has a molecular weight of 616.76 g/mol, XLogP of 2.08, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[8-[3-(6-amino-3-pyridinyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol is sourced from PubChem (CID 139485955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).