1-(3-methylsulfonylphenoxy)-3-[[8-(3-pyridin-4-ylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol

C29H35N3O7S2 — CID 139485690

About 1-(3-methylsulfonylphenoxy)-3-[[8-(3-pyridin-4-ylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol

1-(3-methylsulfonylphenoxy)-3-[[8-(3-pyridin-4-ylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol (PubChem CID 139485690) has the molecular formula C29H35N3O7S2 and a molecular weight of 601.75 g/mol. Its IUPAC name is 1-(3-methylsulfonylphenoxy)-3-[[8-(3-pyridin-4-ylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol.

Molecular Properties

• Compound Name: 1-(3-methylsulfonylphenoxy)-3-[[8-(3-pyridin-4-ylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
• PubChem CID: 139485690
• Molecular Formula: C29H35N3O7S2
• Molecular Weight: 601.75 g/mol
• Exact Mass: 601.19
• IUPAC Name: 1-(3-methylsulfonylphenoxy)-3-[[8-(3-pyridin-4-ylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
• SMILES: CS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4cccc(-c5ccncc5)c4)CC3)C2)c1
• InChI: InChI=1S/C29H35N3O7S2/c1-40(34,35)27-6-3-5-26(17-27)38-21-25(33)19-31-24-18-29(39-20-24)10-14-32(15-11-29)41(36,37)28-7-2-4-23(16-28)22-8-12-30-13-9-22/h2-9,12-13,16-17,24-25,31,33H,10-11,14-15,18-21H2,1H3
• InChIKey: WSUHQTIPGABJQX-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 135.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.75
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylphenoxy)-3-[[8-(3-pyridin-4-ylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol?

The IUPAC name of 1-(3-methylsulfonylphenoxy)-3-[[8-(3-pyridin-4-ylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol (CID 139485690) is 1-(3-methylsulfonylphenoxy)-3-[[8-(3-pyridin-4-ylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol.

What is the SMILES notation for 1-(3-methylsulfonylphenoxy)-3-[[8-(3-pyridin-4-ylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol?

The canonical SMILES for 1-(3-methylsulfonylphenoxy)-3-[[8-(3-pyridin-4-ylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol is CS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4cccc(-c5ccncc5)c4)CC3)C2)c1.

What is the InChIKey of 1-(3-methylsulfonylphenoxy)-3-[[8-(3-pyridin-4-ylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol?

The InChIKey is WSUHQTIPGABJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O7S2/c1-40(34,35)27-6-3-5-26(17-27)38-21-25(33)19-31-24-18-29(39-20-24)10-14-32(15-11-29)41(36,37)28-7-2-4-23(16-28)22-8-12-30-13-9-22/h2-9,12-13,16-17,24-25,31,33H,10-11,14-15,18-21H2,1H3.

What are the key properties of 1-(3-methylsulfonylphenoxy)-3-[[8-(3-pyridin-4-ylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol?

1-(3-methylsulfonylphenoxy)-3-[[8-(3-pyridin-4-ylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol has a molecular weight of 601.75 g/mol, XLogP of 2.49, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methylsulfonylphenoxy)-3-[[8-(3-pyridin-4-ylphenyl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol is sourced from PubChem (CID 139485690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).