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

C29H36FN3O7S2 — CID 138680962

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

N-(2-fluoroethyl)-3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]benzenesulfonamide (PubChem CID 138680962) has the molecular formula C29H36FN3O7S2 and a molecular weight of 621.75 g/mol. Its IUPAC name is N-(2-fluoroethyl)-3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(2-fluoroethyl)-3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]benzenesulfonamide
• PubChem CID: 138680962
• Molecular Formula: C29H36FN3O7S2
• Molecular Weight: 621.75 g/mol
• Exact Mass: 621.20
• IUPAC Name: N-(2-fluoroethyl)-3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]benzenesulfonamide
• SMILES: O=S(=O)(NCCF)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)C2)c1
• InChI: InChI=1S/C29H36FN3O7S2/c30-12-13-32-41(35,36)27-7-3-6-26(17-27)39-21-25(34)19-31-24-18-29(40-20-24)10-14-33(15-11-29)42(37,38)28-9-8-22-4-1-2-5-23(22)16-28/h1-9,16-17,24-25,31-32,34H,10-15,18-21H2
• InChIKey: ACHXVBLUMUTVOE-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.75
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(2-fluoroethyl)-3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]benzenesulfonamide (CID 138680962) is N-(2-fluoroethyl)-3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]benzenesulfonamide.

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

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

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

The InChIKey is ACHXVBLUMUTVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O7S2/c30-12-13-32-41(35,36)27-7-3-6-26(17-27)39-21-25(34)19-31-24-18-29(40-20-24)10-14-33(15-11-29)42(37,38)28-9-8-22-4-1-2-5-23(22)16-28/h1-9,16-17,24-25,31-32,34H,10-15,18-21H2.

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

N-(2-fluoroethyl)-3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]benzenesulfonamide has a molecular weight of 621.75 g/mol, XLogP of 2.43, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluoroethyl)-3-[2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]benzenesulfonamide is sourced from PubChem (CID 138680962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).