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

C31H39N3O9S3 — CID 138680889

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

3-[(2S)-2-hydroxy-3-[[8-[3-(3-methylsulfonylphenyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (PubChem CID 138680889) has the molecular formula C31H39N3O9S3 and a molecular weight of 693.87 g/mol. Its IUPAC name is 3-[(2S)-2-hydroxy-3-[[8-[3-(3-methylsulfonylphenyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[(2S)-2-hydroxy-3-[[8-[3-(3-methylsulfonylphenyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
• PubChem CID: 138680889
• Molecular Formula: C31H39N3O9S3
• Molecular Weight: 693.87 g/mol
• Exact Mass: 693.18
• IUPAC Name: 3-[(2S)-2-hydroxy-3-[[8-[3-(3-methylsulfonylphenyl)phenyl]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)c4cccc(-c5cccc(S(C)(=O)=O)c5)c4)CC3)C2)c1
• InChI: InChI=1S/C31H39N3O9S3/c1-32-45(38,39)29-10-5-8-27(18-29)42-22-26(35)20-33-25-19-31(43-21-25)12-14-34(15-13-31)46(40,41)30-11-4-7-24(17-30)23-6-3-9-28(16-23)44(2,36)37/h3-11,16-18,25-26,32-33,35H,12-15,19-22H2,1-2H3/t25?,26-/m0/s1
• InChIKey: VDHBMEJDSRIJLW-AMVUTOCUSA-N
• XLogP: 2.01
• TPSA: 168.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.87
LogP ≤ 5	2.01
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-[3-(3-methylsulfonylphenyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

The IUPAC name of 3-[(2S)-2-hydroxy-3-[[8-[3-(3-methylsulfonylphenyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (CID 138680889) is 3-[(2S)-2-hydroxy-3-[[8-[3-(3-methylsulfonylphenyl)phenyl]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-[3-(3-methylsulfonylphenyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

The canonical SMILES for 3-[(2S)-2-hydroxy-3-[[8-[3-(3-methylsulfonylphenyl)phenyl]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)c4cccc(-c5cccc(S(C)(=O)=O)c5)c4)CC3)C2)c1.

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

The InChIKey is VDHBMEJDSRIJLW-AMVUTOCUSA-N. The full InChI is InChI=1S/C31H39N3O9S3/c1-32-45(38,39)29-10-5-8-27(18-29)42-22-26(35)20-33-25-19-31(43-21-25)12-14-34(15-13-31)46(40,41)30-11-4-7-24(17-30)23-6-3-9-28(16-23)44(2,36)37/h3-11,16-18,25-26,32-33,35H,12-15,19-22H2,1-2H3/t25?,26-/m0/s1.

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

3-[(2S)-2-hydroxy-3-[[8-[3-(3-methylsulfonylphenyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide has a molecular weight of 693.87 g/mol, XLogP of 2.01, 12 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-[3-(3-methylsulfonylphenyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138680889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).