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

C29H36N2O8S2 — CID 139486040

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

1-[3-(2-hydroxyethylsulfonyl)phenoxy]-3-[[(3S)-8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol (PubChem CID 139486040) has the molecular formula C29H36N2O8S2 and a molecular weight of 604.75 g/mol. Its IUPAC name is 1-[3-(2-hydroxyethylsulfonyl)phenoxy]-3-[[(3S)-8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-(2-hydroxyethylsulfonyl)phenoxy]-3-[[(3S)-8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
• PubChem CID: 139486040
• Molecular Formula: C29H36N2O8S2
• Molecular Weight: 604.75 g/mol
• Exact Mass: 604.19
• IUPAC Name: 1-[3-(2-hydroxyethylsulfonyl)phenoxy]-3-[[(3S)-8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol
• SMILES: O=S(=O)(CCO)c1cccc(OCC(O)CN[C@@H]2COC3(CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)C2)c1
• InChI: InChI=1S/C29H36N2O8S2/c32-14-15-40(34,35)27-7-3-6-26(17-27)38-21-25(33)19-30-24-18-29(39-20-24)10-12-31(13-11-29)41(36,37)28-9-8-22-4-1-2-5-23(22)16-28/h1-9,16-17,24-25,30,32-33H,10-15,18-21H2/t24-,25?/m0/s1
• InChIKey: VBJKDHPUWGDJCV-SKCDSABHSA-N
• XLogP: 1.95
• TPSA: 142.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.75
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[3-(2-hydroxyethylsulfonyl)phenoxy]-3-[[(3S)-8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol (CID 139486040) is 1-[3-(2-hydroxyethylsulfonyl)phenoxy]-3-[[(3S)-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-(2-hydroxyethylsulfonyl)phenoxy]-3-[[(3S)-8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol?

The canonical SMILES for 1-[3-(2-hydroxyethylsulfonyl)phenoxy]-3-[[(3S)-8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol is O=S(=O)(CCO)c1cccc(OCC(O)CN[C@@H]2COC3(CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)C2)c1.

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

The InChIKey is VBJKDHPUWGDJCV-SKCDSABHSA-N. The full InChI is InChI=1S/C29H36N2O8S2/c32-14-15-40(34,35)27-7-3-6-26(17-27)38-21-25(33)19-30-24-18-29(39-20-24)10-12-31(13-11-29)41(36,37)28-9-8-22-4-1-2-5-23(22)16-28/h1-9,16-17,24-25,30,32-33H,10-15,18-21H2/t24-,25?/m0/s1.

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

1-[3-(2-hydroxyethylsulfonyl)phenoxy]-3-[[(3S)-8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol has a molecular weight of 604.75 g/mol, XLogP of 1.95, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-hydroxyethylsulfonyl)phenoxy]-3-[[(3S)-8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propan-2-ol is sourced from PubChem (CID 139486040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).