3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-propan-2-ylbenzenesulfonamide

C30H39N3O7S2 — CID 138680666

About 3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-propan-2-ylbenzenesulfonamide

3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-propan-2-ylbenzenesulfonamide (PubChem CID 138680666) has the molecular formula C30H39N3O7S2 and a molecular weight of 617.79 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-propan-2-ylbenzenesulfonamide
• PubChem CID: 138680666
• Molecular Formula: C30H39N3O7S2
• Molecular Weight: 617.79 g/mol
• Exact Mass: 617.22
• IUPAC Name: 3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-propan-2-ylbenzenesulfonamide
• SMILES: CC(C)NS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)C2)c1
• InChI: InChI=1S/C30H39N3O7S2/c1-22(2)32-41(35,36)28-9-5-8-27(17-28)39-21-26(34)19-31-25-18-30(40-20-25)12-14-33(15-13-30)42(37,38)29-11-10-23-6-3-4-7-24(23)16-29/h3-11,16-17,22,25-26,31-32,34H,12-15,18-21H2,1-2H3
• InChIKey: TXSYJAXVCRYVEJ-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.79
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-propan-2-ylbenzenesulfonamide?

The IUPAC name of 3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-propan-2-ylbenzenesulfonamide (CID 138680666) is 3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-propan-2-ylbenzenesulfonamide.

What is the SMILES notation for 3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-propan-2-ylbenzenesulfonamide?

The canonical SMILES for 3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)C2)c1.

What is the InChIKey of 3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-propan-2-ylbenzenesulfonamide?

The InChIKey is TXSYJAXVCRYVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O7S2/c1-22(2)32-41(35,36)28-9-5-8-27(17-28)39-21-26(34)19-31-25-18-30(40-20-25)12-14-33(15-13-30)42(37,38)29-11-10-23-6-3-4-7-24(23)16-29/h3-11,16-17,22,25-26,31-32,34H,12-15,18-21H2,1-2H3.

What are the key properties of 3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-propan-2-ylbenzenesulfonamide?

3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 617.79 g/mol, XLogP of 2.87, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 138680666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).