3-[(2S)-3-[[8-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

C34H47N5O8S2 — CID 138681526

About 3-[(2S)-3-[[8-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

3-[(2S)-3-[[8-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (PubChem CID 138681526) has the molecular formula C34H47N5O8S2 and a molecular weight of 717.91 g/mol. Its IUPAC name is 3-[(2S)-3-[[8-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[(2S)-3-[[8-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
• PubChem CID: 138681526
• Molecular Formula: C34H47N5O8S2
• Molecular Weight: 717.91 g/mol
• Exact Mass: 717.29
• IUPAC Name: 3-[(2S)-3-[[8-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]sulfonyl-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)c4cccc(-c5ccc(OCCCN(C)C)nc5)c4)CC3)C2)c1
• InChI: InChI=1S/C34H47N5O8S2/c1-35-48(41,42)31-9-5-8-30(20-31)46-25-29(40)23-36-28-21-34(47-24-28)13-16-39(17-14-34)49(43,44)32-10-4-7-26(19-32)27-11-12-33(37-22-27)45-18-6-15-38(2)3/h4-5,7-12,19-20,22,28-29,35-36,40H,6,13-18,21,23-25H2,1-3H3/t28?,29-/m0/s1
• InChIKey: MGSABKSTLWWZPM-XIJSCUBXSA-N
• XLogP: 2.33
• TPSA: 159.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.91
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-[[8-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

The IUPAC name of 3-[(2S)-3-[[8-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (CID 138681526) is 3-[(2S)-3-[[8-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.

What is the SMILES notation for 3-[(2S)-3-[[8-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

The canonical SMILES for 3-[(2S)-3-[[8-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]sulfonyl-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)c4cccc(-c5ccc(OCCCN(C)C)nc5)c4)CC3)C2)c1.

What is the InChIKey of 3-[(2S)-3-[[8-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

The InChIKey is MGSABKSTLWWZPM-XIJSCUBXSA-N. The full InChI is InChI=1S/C34H47N5O8S2/c1-35-48(41,42)31-9-5-8-30(20-31)46-25-29(40)23-36-28-21-34(47-24-28)13-16-39(17-14-34)49(43,44)32-10-4-7-26(19-32)27-11-12-33(37-22-27)45-18-6-15-38(2)3/h4-5,7-12,19-20,22,28-29,35-36,40H,6,13-18,21,23-25H2,1-3H3/t28?,29-/m0/s1.

What are the key properties of 3-[(2S)-3-[[8-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

3-[(2S)-3-[[8-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide has a molecular weight of 717.91 g/mol, XLogP of 2.33, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-3-[[8-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 138681526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).