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

C30H37N3O7S2 — CID 139485577

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

1-[3-(azetidin-3-ylsulfonyl)phenoxy]-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol (PubChem CID 139485577) has the molecular formula C30H37N3O7S2 and a molecular weight of 615.77 g/mol. Its IUPAC name is 1-[3-(azetidin-3-ylsulfonyl)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-(azetidin-3-ylsulfonyl)phenoxy]-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol
• PubChem CID: 139485577
• Molecular Formula: C30H37N3O7S2
• Molecular Weight: 615.77 g/mol
• Exact Mass: 615.21
• IUPAC Name: 1-[3-(azetidin-3-ylsulfonyl)phenoxy]-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol
• SMILES: O=S(=O)(c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)C2)c1)C1CNC1
• InChI: InChI=1S/C30H37N3O7S2/c34-25(21-39-26-6-3-7-27(15-26)41(35,36)29-18-31-19-29)17-32-24-16-30(40-20-24)10-12-33(13-11-30)42(37,38)28-9-8-22-4-1-2-5-23(22)14-28/h1-9,14-15,24-25,29,31-32,34H,10-13,16-21H2
• InChIKey: KZAWIVNEYAPSRL-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.77
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azetidin-3-ylsulfonyl)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-(azetidin-3-ylsulfonyl)phenoxy]-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol (CID 139485577) is 1-[3-(azetidin-3-ylsulfonyl)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-(azetidin-3-ylsulfonyl)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-(azetidin-3-ylsulfonyl)phenoxy]-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol is O=S(=O)(c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)C2)c1)C1CNC1.

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

The InChIKey is KZAWIVNEYAPSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O7S2/c34-25(21-39-26-6-3-7-27(15-26)41(35,36)29-18-31-19-29)17-32-24-16-30(40-20-24)10-12-33(13-11-30)42(37,38)28-9-8-22-4-1-2-5-23(22)14-28/h1-9,14-15,24-25,29,31-32,34H,10-13,16-21H2.

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

1-[3-(azetidin-3-ylsulfonyl)phenoxy]-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol has a molecular weight of 615.77 g/mol, XLogP of 1.93, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(azetidin-3-ylsulfonyl)phenoxy]-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propan-2-ol is sourced from PubChem (CID 139485577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).