1-[[8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-ethylsulfonylphenoxy)propan-2-ol

C34H45N3O8S2 — CID 139486311

About 1-[[8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-ethylsulfonylphenoxy)propan-2-ol

1-[[8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-ethylsulfonylphenoxy)propan-2-ol (PubChem CID 139486311) has the molecular formula C34H45N3O8S2 and a molecular weight of 687.88 g/mol. Its IUPAC name is 1-[[8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-ethylsulfonylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-[[8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-ethylsulfonylphenoxy)propan-2-ol
• PubChem CID: 139486311
• Molecular Formula: C34H45N3O8S2
• Molecular Weight: 687.88 g/mol
• Exact Mass: 687.26
• IUPAC Name: 1-[[8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-ethylsulfonylphenoxy)propan-2-ol
• SMILES: CCOc1ccc(-c2ccc(CN)cc2)cc1S(=O)(=O)N1CCC2(CC1)CC(NCC(O)COc1cccc(S(=O)(=O)CC)c1)CO2
• InChI: InChI=1S/C34H45N3O8S2/c1-3-43-32-13-12-27(26-10-8-25(21-35)9-11-26)18-33(32)47(41,42)37-16-14-34(15-17-37)20-28(23-45-34)36-22-29(38)24-44-30-6-5-7-31(19-30)46(39,40)4-2/h5-13,18-19,28-29,36,38H,3-4,14-17,20-24,35H2,1-2H3
• InChIKey: HJXYMCNNEHMDMJ-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 157.49 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	687.88
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[[8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-ethylsulfonylphenoxy)propan-2-ol?

The IUPAC name of 1-[[8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-ethylsulfonylphenoxy)propan-2-ol (CID 139486311) is 1-[[8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-ethylsulfonylphenoxy)propan-2-ol.

What is the SMILES notation for 1-[[8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-ethylsulfonylphenoxy)propan-2-ol?

The canonical SMILES for 1-[[8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-ethylsulfonylphenoxy)propan-2-ol is CCOc1ccc(-c2ccc(CN)cc2)cc1S(=O)(=O)N1CCC2(CC1)CC(NCC(O)COc1cccc(S(=O)(=O)CC)c1)CO2.

What is the InChIKey of 1-[[8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-ethylsulfonylphenoxy)propan-2-ol?

The InChIKey is HJXYMCNNEHMDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O8S2/c1-3-43-32-13-12-27(26-10-8-25(21-35)9-11-26)18-33(32)47(41,42)37-16-14-34(15-17-37)20-28(23-45-34)36-22-29(38)24-44-30-6-5-7-31(19-30)46(39,40)4-2/h5-13,18-19,28-29,36,38H,3-4,14-17,20-24,35H2,1-2H3.

What are the key properties of 1-[[8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-ethylsulfonylphenoxy)propan-2-ol?

1-[[8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-ethylsulfonylphenoxy)propan-2-ol has a molecular weight of 687.88 g/mol, XLogP of 3.35, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-ethylsulfonylphenoxy)propan-2-ol is sourced from PubChem (CID 139486311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).