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

C33H44N4O8S2 — CID 138681533

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

3-[(2S)-2-hydroxy-3-[[8-[3-[4-[(2-hydroxyethylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (PubChem CID 138681533) has the molecular formula C33H44N4O8S2 and a molecular weight of 688.87 g/mol. Its IUPAC name is 3-[(2S)-2-hydroxy-3-[[8-[3-[4-[(2-hydroxyethylamino)methyl]phenyl]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-[4-[(2-hydroxyethylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide
• PubChem CID: 138681533
• Molecular Formula: C33H44N4O8S2
• Molecular Weight: 688.87 g/mol
• Exact Mass: 688.26
• IUPAC Name: 3-[(2S)-2-hydroxy-3-[[8-[3-[4-[(2-hydroxyethylamino)methyl]phenyl]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(-c5ccc(CNCCO)cc5)c4)CC3)C2)c1
• InChI: InChI=1S/C33H44N4O8S2/c1-34-46(40,41)31-6-3-5-30(19-31)44-24-29(39)22-36-28-20-33(45-23-28)12-15-37(16-13-33)47(42,43)32-7-2-4-27(18-32)26-10-8-25(9-11-26)21-35-14-17-38/h2-11,18-19,28-29,34-36,38-39H,12-17,20-24H2,1H3/t28?,29-/m0/s1
• InChIKey: VAQVURXCUGESEM-XIJSCUBXSA-N
• XLogP: 1.69
• TPSA: 166.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.87
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-hydroxy-3-[[8-[3-[4-[(2-hydroxyethylamino)methyl]phenyl]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-[4-[(2-hydroxyethylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide (CID 138681533) is 3-[(2S)-2-hydroxy-3-[[8-[3-[4-[(2-hydroxyethylamino)methyl]phenyl]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-[4-[(2-hydroxyethylamino)methyl]phenyl]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-[4-[(2-hydroxyethylamino)methyl]phenyl]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(-c5ccc(CNCCO)cc5)c4)CC3)C2)c1.

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

The InChIKey is VAQVURXCUGESEM-XIJSCUBXSA-N. The full InChI is InChI=1S/C33H44N4O8S2/c1-34-46(40,41)31-6-3-5-30(19-31)44-24-29(39)22-36-28-20-33(45-23-28)12-15-37(16-13-33)47(42,43)32-7-2-4-27(18-32)26-10-8-25(9-11-26)21-35-14-17-38/h2-11,18-19,28-29,34-36,38-39H,12-17,20-24H2,1H3/t28?,29-/m0/s1.

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

3-[(2S)-2-hydroxy-3-[[8-[3-[4-[(2-hydroxyethylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide has a molecular weight of 688.87 g/mol, XLogP of 1.69, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-hydroxy-3-[[8-[3-[4-[(2-hydroxyethylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138681533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).