3-[(2S)-2-hydroxy-3-[[8-(1-methylpyrazol-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide

C22H33N5O7S2 — CID 138681088

About 3-[(2S)-2-hydroxy-3-[[8-(1-methylpyrazol-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide

3-[(2S)-2-hydroxy-3-[[8-(1-methylpyrazol-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (PubChem CID 138681088) has the molecular formula C22H33N5O7S2 and a molecular weight of 543.67 g/mol. Its IUPAC name is 3-[(2S)-2-hydroxy-3-[[8-(1-methylpyrazol-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[(2S)-2-hydroxy-3-[[8-(1-methylpyrazol-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
• PubChem CID: 138681088
• Molecular Formula: C22H33N5O7S2
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.18
• IUPAC Name: 3-[(2S)-2-hydroxy-3-[[8-(1-methylpyrazol-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
• SMILES: CNS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4ccn(C)n4)CC3)C2)c1
• InChI: InChI=1S/C22H33N5O7S2/c1-23-35(29,30)20-5-3-4-19(12-20)33-16-18(28)14-24-17-13-22(34-15-17)7-10-27(11-8-22)36(31,32)21-6-9-26(2)25-21/h3-6,9,12,17-18,23-24,28H,7-8,10-11,13-16H2,1-2H3/t17?,18-/m0/s1
• InChIKey: COVQPIDMEDPFPW-ZVAWYAOSSA-N
• XLogP: -0.33
• TPSA: 152.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-hydroxy-3-[[8-(1-methylpyrazol-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

The IUPAC name of 3-[(2S)-2-hydroxy-3-[[8-(1-methylpyrazol-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (CID 138681088) is 3-[(2S)-2-hydroxy-3-[[8-(1-methylpyrazol-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide.

What is the SMILES notation for 3-[(2S)-2-hydroxy-3-[[8-(1-methylpyrazol-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

The canonical SMILES for 3-[(2S)-2-hydroxy-3-[[8-(1-methylpyrazol-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(OC[C@@H](O)CNC2COC3(CCN(S(=O)(=O)c4ccn(C)n4)CC3)C2)c1.

What is the InChIKey of 3-[(2S)-2-hydroxy-3-[[8-(1-methylpyrazol-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

The InChIKey is COVQPIDMEDPFPW-ZVAWYAOSSA-N. The full InChI is InChI=1S/C22H33N5O7S2/c1-23-35(29,30)20-5-3-4-19(12-20)33-16-18(28)14-24-17-13-22(34-15-17)7-10-27(11-8-22)36(31,32)21-6-9-26(2)25-21/h3-6,9,12,17-18,23-24,28H,7-8,10-11,13-16H2,1-2H3/t17?,18-/m0/s1.

What are the key properties of 3-[(2S)-2-hydroxy-3-[[8-(1-methylpyrazol-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

3-[(2S)-2-hydroxy-3-[[8-(1-methylpyrazol-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide has a molecular weight of 543.67 g/mol, XLogP of -0.33, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-hydroxy-3-[[8-(1-methylpyrazol-3-yl)sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138681088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).