1-[3-(methylsulfonylmethyl)phenoxy]-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol

C29H36N2O7S2 — CID 139485583

About 1-[3-(methylsulfonylmethyl)phenoxy]-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol

1-[3-(methylsulfonylmethyl)phenoxy]-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol (PubChem CID 139485583) has the molecular formula C29H36N2O7S2 and a molecular weight of 588.75 g/mol. Its IUPAC name is 1-[3-(methylsulfonylmethyl)phenoxy]-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-(methylsulfonylmethyl)phenoxy]-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol
• PubChem CID: 139485583
• Molecular Formula: C29H36N2O7S2
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.20
• IUPAC Name: 1-[3-(methylsulfonylmethyl)phenoxy]-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol
• SMILES: CS(=O)(=O)Cc1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)C2)c1
• InChI: InChI=1S/C29H36N2O7S2/c1-39(33,34)21-22-5-4-8-27(15-22)37-20-26(32)18-30-25-17-29(38-19-25)11-13-31(14-12-29)40(35,36)28-10-9-23-6-2-3-7-24(23)16-28/h2-10,15-16,25-26,30,32H,11-14,17-21H2,1H3
• InChIKey: YLQJSVYAFQTDTR-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylsulfonylmethyl)phenoxy]-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol?

The IUPAC name of 1-[3-(methylsulfonylmethyl)phenoxy]-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol (CID 139485583) is 1-[3-(methylsulfonylmethyl)phenoxy]-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol.

What is the SMILES notation for 1-[3-(methylsulfonylmethyl)phenoxy]-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol?

The canonical SMILES for 1-[3-(methylsulfonylmethyl)phenoxy]-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol is CS(=O)(=O)Cc1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)C2)c1.

What is the InChIKey of 1-[3-(methylsulfonylmethyl)phenoxy]-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol?

The InChIKey is YLQJSVYAFQTDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O7S2/c1-39(33,34)21-22-5-4-8-27(15-22)37-20-26(32)18-30-25-17-29(38-19-25)11-13-31(14-12-29)40(35,36)28-10-9-23-6-2-3-7-24(23)16-28/h2-10,15-16,25-26,30,32H,11-14,17-21H2,1H3.

What are the key properties of 1-[3-(methylsulfonylmethyl)phenoxy]-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol?

1-[3-(methylsulfonylmethyl)phenoxy]-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol has a molecular weight of 588.75 g/mol, XLogP of 2.73, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(methylsulfonylmethyl)phenoxy]-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol is sourced from PubChem (CID 139485583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).