3-[(2S)-2-hydroxy-3-[[(3R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide

C27H37N3O7S2 — CID 138681272

About 3-[(2S)-2-hydroxy-3-[[(3R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide

3-[(2S)-2-hydroxy-3-[[(3R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide (PubChem CID 138681272) has the molecular formula C27H37N3O7S2 and a molecular weight of 579.74 g/mol. Its IUPAC name is 3-[(2S)-2-hydroxy-3-[[(3R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[(2S)-2-hydroxy-3-[[(3R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide
• PubChem CID: 138681272
• Molecular Formula: C27H37N3O7S2
• Molecular Weight: 579.74 g/mol
• Exact Mass: 579.21
• IUPAC Name: 3-[(2S)-2-hydroxy-3-[[(3R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide
• SMILES: NS(=O)(=O)c1cccc(OC[C@@H](O)CN[C@H]2COC3(CCN(S(=O)(=O)c4ccc5c(c4)CCCC5)CC3)C2)c1
• InChI: InChI=1S/C27H37N3O7S2/c28-38(32,33)25-7-3-6-24(15-25)36-19-23(31)17-29-22-16-27(37-18-22)10-12-30(13-11-27)39(34,35)26-9-8-20-4-1-2-5-21(20)14-26/h3,6-9,14-15,22-23,29,31H,1-2,4-5,10-13,16-19H2,(H2,28,32,33)/t22-,23+/m1/s1
• InChIKey: VXNLWKITYQNPLX-PKTZIBPZSA-N
• XLogP: 1.55
• TPSA: 148.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.74
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-hydroxy-3-[[(3R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide?

The IUPAC name of 3-[(2S)-2-hydroxy-3-[[(3R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide (CID 138681272) is 3-[(2S)-2-hydroxy-3-[[(3R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide.

What is the SMILES notation for 3-[(2S)-2-hydroxy-3-[[(3R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide?

The canonical SMILES for 3-[(2S)-2-hydroxy-3-[[(3R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide is NS(=O)(=O)c1cccc(OC[C@@H](O)CN[C@H]2COC3(CCN(S(=O)(=O)c4ccc5c(c4)CCCC5)CC3)C2)c1.

What is the InChIKey of 3-[(2S)-2-hydroxy-3-[[(3R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide?

The InChIKey is VXNLWKITYQNPLX-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H37N3O7S2/c28-38(32,33)25-7-3-6-24(15-25)36-19-23(31)17-29-22-16-27(37-18-22)10-12-30(13-11-27)39(34,35)26-9-8-20-4-1-2-5-21(20)14-26/h3,6-9,14-15,22-23,29,31H,1-2,4-5,10-13,16-19H2,(H2,28,32,33)/t22-,23+/m1/s1.

What are the key properties of 3-[(2S)-2-hydroxy-3-[[(3R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide?

3-[(2S)-2-hydroxy-3-[[(3R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide has a molecular weight of 579.74 g/mol, XLogP of 1.55, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-hydroxy-3-[[(3R)-8-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide is sourced from PubChem (CID 138681272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).