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

C32H42N2O7S2 — CID 139486078

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

1-[3-(3-methylbutylsulfonyl)phenoxy]-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol (PubChem CID 139486078) has the molecular formula C32H42N2O7S2 and a molecular weight of 630.83 g/mol. Its IUPAC name is 1-[3-(3-methylbutylsulfonyl)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-(3-methylbutylsulfonyl)phenoxy]-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol
• PubChem CID: 139486078
• Molecular Formula: C32H42N2O7S2
• Molecular Weight: 630.83 g/mol
• Exact Mass: 630.24
• IUPAC Name: 1-[3-(3-methylbutylsulfonyl)phenoxy]-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol
• SMILES: CC(C)CCS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)C2)c1
• InChI: InChI=1S/C32H42N2O7S2/c1-24(2)12-17-42(36,37)30-9-5-8-29(19-30)40-23-28(35)21-33-27-20-32(41-22-27)13-15-34(16-14-32)43(38,39)31-11-10-25-6-3-4-7-26(25)18-31/h3-11,18-19,24,27-28,33,35H,12-17,20-23H2,1-2H3
• InChIKey: BZYJLAYSNOTRPP-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.83
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methylbutylsulfonyl)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-(3-methylbutylsulfonyl)phenoxy]-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol (CID 139486078) is 1-[3-(3-methylbutylsulfonyl)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-(3-methylbutylsulfonyl)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-(3-methylbutylsulfonyl)phenoxy]-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol is CC(C)CCS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)C2)c1.

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

The InChIKey is BZYJLAYSNOTRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O7S2/c1-24(2)12-17-42(36,37)30-9-5-8-29(19-30)40-23-28(35)21-33-27-20-32(41-22-27)13-15-34(16-14-32)43(38,39)31-11-10-25-6-3-4-7-26(25)18-31/h3-11,18-19,24,27-28,33,35H,12-17,20-23H2,1-2H3.

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

1-[3-(3-methylbutylsulfonyl)phenoxy]-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol has a molecular weight of 630.83 g/mol, XLogP of 4.00, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-methylbutylsulfonyl)phenoxy]-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol is sourced from PubChem (CID 139486078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).