3-[(2S)-2-hydroxy-3-[[8-[2-(3-pyridin-4-ylphenyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide

C35H40N4O7S2 — CID 155667662

About 3-[(2S)-2-hydroxy-3-[[8-[2-(3-pyridin-4-ylphenyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide

3-[(2S)-2-hydroxy-3-[[8-[2-(3-pyridin-4-ylphenyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (PubChem CID 155667662) has the molecular formula C35H40N4O7S2 and a molecular weight of 692.86 g/mol. Its IUPAC name is 3-[(2S)-2-hydroxy-3-[[8-[2-(3-pyridin-4-ylphenyl)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-[2-(3-pyridin-4-ylphenyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
• PubChem CID: 155667662
• Molecular Formula: C35H40N4O7S2
• Molecular Weight: 692.86 g/mol
• Exact Mass: 692.23
• IUPAC Name: 3-[(2S)-2-hydroxy-3-[[8-[2-(3-pyridin-4-ylphenyl)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)c4ccccc4-c4cccc(-c5ccncc5)c4)CC3)C2)c1
• InChI: InChI=1S/C35H40N4O7S2/c1-36-47(41,42)32-9-5-8-31(21-32)45-25-30(40)23-38-29-22-35(46-24-29)14-18-39(19-15-35)48(43,44)34-11-3-2-10-33(34)28-7-4-6-27(20-28)26-12-16-37-17-13-26/h2-13,16-17,20-21,29-30,36,38,40H,14-15,18-19,22-25H2,1H3/t29?,30-/m0/s1
• InChIKey: QCLXXSJDQXUIIO-ZSXSBBPPSA-N
• XLogP: 3.67
• TPSA: 147.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.86
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-hydroxy-3-[[8-[2-(3-pyridin-4-ylphenyl)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-[2-(3-pyridin-4-ylphenyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (CID 155667662) is 3-[(2S)-2-hydroxy-3-[[8-[2-(3-pyridin-4-ylphenyl)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-[2-(3-pyridin-4-ylphenyl)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-[2-(3-pyridin-4-ylphenyl)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)c4ccccc4-c4cccc(-c5ccncc5)c4)CC3)C2)c1.

What is the InChIKey of 3-[(2S)-2-hydroxy-3-[[8-[2-(3-pyridin-4-ylphenyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

The InChIKey is QCLXXSJDQXUIIO-ZSXSBBPPSA-N. The full InChI is InChI=1S/C35H40N4O7S2/c1-36-47(41,42)32-9-5-8-31(21-32)45-25-30(40)23-38-29-22-35(46-24-29)14-18-39(19-15-35)48(43,44)34-11-3-2-10-33(34)28-7-4-6-27(20-28)26-12-16-37-17-13-26/h2-13,16-17,20-21,29-30,36,38,40H,14-15,18-19,22-25H2,1H3/t29?,30-/m0/s1.

What are the key properties of 3-[(2S)-2-hydroxy-3-[[8-[2-(3-pyridin-4-ylphenyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide?

3-[(2S)-2-hydroxy-3-[[8-[2-(3-pyridin-4-ylphenyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide has a molecular weight of 692.86 g/mol, XLogP of 3.67, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-hydroxy-3-[[8-[2-(3-pyridin-4-ylphenyl)phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 155667662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).