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

C33H43N3O8S2 — CID 139485759

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

1-[[(3S)-8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol (PubChem CID 139485759) has the molecular formula C33H43N3O8S2 and a molecular weight of 673.85 g/mol. Its IUPAC name is 1-[[(3S)-8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-[[(3S)-8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol
• PubChem CID: 139485759
• Molecular Formula: C33H43N3O8S2
• Molecular Weight: 673.85 g/mol
• Exact Mass: 673.25
• IUPAC Name: 1-[[(3S)-8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol
• SMILES: CCOc1ccc(-c2ccc(CN)cc2)cc1S(=O)(=O)N1CCC2(CC1)C[C@H](NCC(O)COc1cccc(S(C)(=O)=O)c1)CO2
• InChI: InChI=1S/C33H43N3O8S2/c1-3-42-31-12-11-26(25-9-7-24(20-34)8-10-25)17-32(31)46(40,41)36-15-13-33(14-16-36)19-27(22-44-33)35-21-28(37)23-43-29-5-4-6-30(18-29)45(2,38)39/h4-12,17-18,27-28,35,37H,3,13-16,19-23,34H2,1-2H3/t27-,28?/m0/s1
• InChIKey: FKHQMCZZXQKMHT-MBMZGMDYSA-N
• XLogP: 2.96
• TPSA: 157.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.85
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[[(3S)-8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol (CID 139485759) is 1-[[(3S)-8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol.

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

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

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

The InChIKey is FKHQMCZZXQKMHT-MBMZGMDYSA-N. The full InChI is InChI=1S/C33H43N3O8S2/c1-3-42-31-12-11-26(25-9-7-24(20-34)8-10-25)17-32(31)46(40,41)36-15-13-33(14-16-36)19-27(22-44-33)35-21-28(37)23-43-29-5-4-6-30(18-29)45(2,38)39/h4-12,17-18,27-28,35,37H,3,13-16,19-23,34H2,1-2H3/t27-,28?/m0/s1.

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

1-[[(3S)-8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol has a molecular weight of 673.85 g/mol, XLogP of 2.96, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3S)-8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol is sourced from PubChem (CID 139485759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).