3-[2-hydroxy-3-[[8-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide

C33H44N4O7S2 — CID 138681413

About 3-[2-hydroxy-3-[[8-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide

3-[2-hydroxy-3-[[8-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide (PubChem CID 138681413) has the molecular formula C33H44N4O7S2 and a molecular weight of 672.87 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[[8-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[2-hydroxy-3-[[8-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide
• PubChem CID: 138681413
• Molecular Formula: C33H44N4O7S2
• Molecular Weight: 672.87 g/mol
• Exact Mass: 672.27
• IUPAC Name: 3-[2-hydroxy-3-[[8-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide
• SMILES: CC(C)NCc1ccc(-c2cccc(S(=O)(=O)N3CCC4(CC3)CC(NCC(O)COc3cccc(S(N)(=O)=O)c3)CO4)c2)cc1
• InChI: InChI=1S/C33H44N4O7S2/c1-24(2)35-20-25-9-11-26(12-10-25)27-5-3-8-32(17-27)46(41,42)37-15-13-33(14-16-37)19-28(22-44-33)36-21-29(38)23-43-30-6-4-7-31(18-30)45(34,39)40/h3-12,17-18,24,28-29,35-36,38H,13-16,19-23H2,1-2H3,(H2,34,39,40)
• InChIKey: ZURBKNAGKIDQGZ-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 160.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.87
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[[8-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide?

The IUPAC name of 3-[2-hydroxy-3-[[8-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide (CID 138681413) is 3-[2-hydroxy-3-[[8-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide.

What is the SMILES notation for 3-[2-hydroxy-3-[[8-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide?

The canonical SMILES for 3-[2-hydroxy-3-[[8-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide is CC(C)NCc1ccc(-c2cccc(S(=O)(=O)N3CCC4(CC3)CC(NCC(O)COc3cccc(S(N)(=O)=O)c3)CO4)c2)cc1.

What is the InChIKey of 3-[2-hydroxy-3-[[8-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide?

The InChIKey is ZURBKNAGKIDQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O7S2/c1-24(2)35-20-25-9-11-26(12-10-25)27-5-3-8-32(17-27)46(41,42)37-15-13-33(14-16-37)19-28(22-44-33)36-21-29(38)23-43-30-6-4-7-31(18-30)45(34,39)40/h3-12,17-18,24,28-29,35-36,38H,13-16,19-23H2,1-2H3,(H2,34,39,40).

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

3-[2-hydroxy-3-[[8-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide has a molecular weight of 672.87 g/mol, XLogP of 2.84, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-hydroxy-3-[[8-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]propoxy]benzenesulfonamide is sourced from PubChem (CID 138681413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).