3-[(2S)-3-[[8-(1,2-benzoxazol-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

C25H32N4O8S2 — CID 138681472

About 3-[(2S)-3-[[8-(1,2-benzoxazol-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

3-[(2S)-3-[[8-(1,2-benzoxazol-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (PubChem CID 138681472) has the molecular formula C25H32N4O8S2 and a molecular weight of 580.69 g/mol. Its IUPAC name is 3-[(2S)-3-[[8-(1,2-benzoxazol-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[(2S)-3-[[8-(1,2-benzoxazol-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
• PubChem CID: 138681472
• Molecular Formula: C25H32N4O8S2
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.17
• IUPAC Name: 3-[(2S)-3-[[8-(1,2-benzoxazol-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
• SMILES: CNS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4ccc5oncc5c4)CC3)C2)c1
• InChI: InChI=1S/C25H32N4O8S2/c1-26-38(31,32)22-4-2-3-21(12-22)35-17-20(30)15-27-19-13-25(36-16-19)7-9-29(10-8-25)39(33,34)23-5-6-24-18(11-23)14-28-37-24/h2-6,11-12,14,19-20,26-27,30H,7-10,13,15-17H2,1H3/t19?,20-/m0/s1
• InChIKey: HLXUZLGHODOPEV-ANYOKISRSA-N
• XLogP: 1.08
• TPSA: 160.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-[[8-(1,2-benzoxazol-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

The IUPAC name of 3-[(2S)-3-[[8-(1,2-benzoxazol-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (CID 138681472) is 3-[(2S)-3-[[8-(1,2-benzoxazol-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.

What is the SMILES notation for 3-[(2S)-3-[[8-(1,2-benzoxazol-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

The canonical SMILES for 3-[(2S)-3-[[8-(1,2-benzoxazol-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4ccc5oncc5c4)CC3)C2)c1.

What is the InChIKey of 3-[(2S)-3-[[8-(1,2-benzoxazol-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

The InChIKey is HLXUZLGHODOPEV-ANYOKISRSA-N. The full InChI is InChI=1S/C25H32N4O8S2/c1-26-38(31,32)22-4-2-3-21(12-22)35-17-20(30)15-27-19-13-25(36-16-19)7-9-29(10-8-25)39(33,34)23-5-6-24-18(11-23)14-28-37-24/h2-6,11-12,14,19-20,26-27,30H,7-10,13,15-17H2,1H3/t19?,20-/m0/s1.

What are the key properties of 3-[(2S)-3-[[8-(1,2-benzoxazol-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

3-[(2S)-3-[[8-(1,2-benzoxazol-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide has a molecular weight of 580.69 g/mol, XLogP of 1.08, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-3-[[8-(1,2-benzoxazol-5-ylsulfonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138681472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).