3-[3-[[8-[3-[4-(cyanomethoxy)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-ethylbenzenesulfonamide

C33H40N4O8S2 — CID 138681935

About 3-[3-[[8-[3-[4-(cyanomethoxy)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-ethylbenzenesulfonamide

3-[3-[[8-[3-[4-(cyanomethoxy)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-ethylbenzenesulfonamide (PubChem CID 138681935) has the molecular formula C33H40N4O8S2 and a molecular weight of 684.84 g/mol. Its IUPAC name is 3-[3-[[8-[3-[4-(cyanomethoxy)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-ethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[3-[[8-[3-[4-(cyanomethoxy)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-ethylbenzenesulfonamide
• PubChem CID: 138681935
• Molecular Formula: C33H40N4O8S2
• Molecular Weight: 684.84 g/mol
• Exact Mass: 684.23
• IUPAC Name: 3-[3-[[8-[3-[4-(cyanomethoxy)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-ethylbenzenesulfonamide
• SMILES: CCNS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4cccc(-c5ccc(OCC#N)cc5)c4)CC3)C2)c1
• InChI: InChI=1S/C33H40N4O8S2/c1-2-36-46(39,40)31-7-4-6-30(20-31)44-24-28(38)22-35-27-21-33(45-23-27)13-16-37(17-14-33)47(41,42)32-8-3-5-26(19-32)25-9-11-29(12-10-25)43-18-15-34/h3-12,19-20,27-28,35-36,38H,2,13-14,16-18,21-24H2,1H3
• InChIKey: QVTDADASDMYJNS-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 167.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.84
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[8-[3-[4-(cyanomethoxy)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-ethylbenzenesulfonamide?

The IUPAC name of 3-[3-[[8-[3-[4-(cyanomethoxy)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-ethylbenzenesulfonamide (CID 138681935) is 3-[3-[[8-[3-[4-(cyanomethoxy)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-ethylbenzenesulfonamide.

What is the SMILES notation for 3-[3-[[8-[3-[4-(cyanomethoxy)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-ethylbenzenesulfonamide?

The canonical SMILES for 3-[3-[[8-[3-[4-(cyanomethoxy)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-ethylbenzenesulfonamide is CCNS(=O)(=O)c1cccc(OCC(O)CNC2COC3(CCN(S(=O)(=O)c4cccc(-c5ccc(OCC#N)cc5)c4)CC3)C2)c1.

What is the InChIKey of 3-[3-[[8-[3-[4-(cyanomethoxy)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-ethylbenzenesulfonamide?

The InChIKey is QVTDADASDMYJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O8S2/c1-2-36-46(39,40)31-7-4-6-30(20-31)44-24-28(38)22-35-27-21-33(45-23-27)13-16-37(17-14-33)47(41,42)32-8-3-5-26(19-32)25-9-11-29(12-10-25)43-18-15-34/h3-12,19-20,27-28,35-36,38H,2,13-14,16-18,21-24H2,1H3.

What are the key properties of 3-[3-[[8-[3-[4-(cyanomethoxy)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-ethylbenzenesulfonamide?

3-[3-[[8-[3-[4-(cyanomethoxy)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-ethylbenzenesulfonamide has a molecular weight of 684.84 g/mol, XLogP of 2.90, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[8-[3-[4-(cyanomethoxy)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 138681935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).