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

C31H41N3O8S2 — CID 138681965

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

N-(1-hydroxy-2-methylpropan-2-yl)-3-[(2S)-2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]benzenesulfonamide (PubChem CID 138681965) has the molecular formula C31H41N3O8S2 and a molecular weight of 647.82 g/mol. Its IUPAC name is N-(1-hydroxy-2-methylpropan-2-yl)-3-[(2S)-2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(1-hydroxy-2-methylpropan-2-yl)-3-[(2S)-2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]benzenesulfonamide
• PubChem CID: 138681965
• Molecular Formula: C31H41N3O8S2
• Molecular Weight: 647.82 g/mol
• Exact Mass: 647.23
• IUPAC Name: N-(1-hydroxy-2-methylpropan-2-yl)-3-[(2S)-2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]benzenesulfonamide
• SMILES: CC(C)(CO)NS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)C2)c1
• InChI: InChI=1S/C31H41N3O8S2/c1-30(2,22-35)33-43(37,38)28-9-5-8-27(17-28)41-21-26(36)19-32-25-18-31(42-20-25)12-14-34(15-13-31)44(39,40)29-11-10-23-6-3-4-7-24(23)16-29/h3-11,16-17,25-26,32-33,35-36H,12-15,18-22H2,1-2H3/t25?,26-/m0/s1
• InChIKey: QQRUECPFTFCKKU-AMVUTOCUSA-N
• XLogP: 2.23
• TPSA: 154.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.82
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-(1-hydroxy-2-methylpropan-2-yl)-3-[(2S)-2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]benzenesulfonamide (CID 138681965) is N-(1-hydroxy-2-methylpropan-2-yl)-3-[(2S)-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-(1-hydroxy-2-methylpropan-2-yl)-3-[(2S)-2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]benzenesulfonamide?

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

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

The InChIKey is QQRUECPFTFCKKU-AMVUTOCUSA-N. The full InChI is InChI=1S/C31H41N3O8S2/c1-30(2,22-35)33-43(37,38)28-9-5-8-27(17-28)41-21-26(36)19-32-25-18-31(42-20-25)12-14-34(15-13-31)44(39,40)29-11-10-23-6-3-4-7-24(23)16-29/h3-11,16-17,25-26,32-33,35-36H,12-15,18-22H2,1-2H3/t25?,26-/m0/s1.

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

N-(1-hydroxy-2-methylpropan-2-yl)-3-[(2S)-2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]benzenesulfonamide has a molecular weight of 647.82 g/mol, XLogP of 2.23, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-hydroxy-2-methylpropan-2-yl)-3-[(2S)-2-hydroxy-3-[(8-naphthalen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl)amino]propoxy]benzenesulfonamide is sourced from PubChem (CID 138681965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).