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

C33H42FN3O8S2 — CID 139485497

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

(2S)-1-[[(3S)-8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(2-fluoro-3-methylsulfonylphenoxy)propan-2-ol (PubChem CID 139485497) has the molecular formula C33H42FN3O8S2 and a molecular weight of 691.84 g/mol. Its IUPAC name is (2S)-1-[[(3S)-8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(2-fluoro-3-methylsulfonylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[[(3S)-8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(2-fluoro-3-methylsulfonylphenoxy)propan-2-ol
• PubChem CID: 139485497
• Molecular Formula: C33H42FN3O8S2
• Molecular Weight: 691.84 g/mol
• Exact Mass: 691.24
• IUPAC Name: (2S)-1-[[(3S)-8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(2-fluoro-3-methylsulfonylphenoxy)propan-2-ol
• SMILES: CCOc1ccc(-c2ccc(CN)cc2)cc1S(=O)(=O)N1CCC2(CC1)C[C@H](NC[C@H](O)COc1cccc(S(C)(=O)=O)c1F)CO2
• InChI: InChI=1S/C33H42FN3O8S2/c1-3-43-28-12-11-25(24-9-7-23(19-35)8-10-24)17-31(28)47(41,42)37-15-13-33(14-16-37)18-26(21-45-33)36-20-27(38)22-44-29-5-4-6-30(32(29)34)46(2,39)40/h4-12,17,26-27,36,38H,3,13-16,18-22,35H2,1-2H3/t26-,27-/m0/s1
• InChIKey: GUHXOIWNAHVDBK-SVBPBHIXSA-N
• XLogP: 3.10
• TPSA: 157.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.84
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[[(3S)-8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(2-fluoro-3-methylsulfonylphenoxy)propan-2-ol (CID 139485497) is (2S)-1-[[(3S)-8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(2-fluoro-3-methylsulfonylphenoxy)propan-2-ol.

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

The canonical SMILES for (2S)-1-[[(3S)-8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(2-fluoro-3-methylsulfonylphenoxy)propan-2-ol is CCOc1ccc(-c2ccc(CN)cc2)cc1S(=O)(=O)N1CCC2(CC1)C[C@H](NC[C@H](O)COc1cccc(S(C)(=O)=O)c1F)CO2.

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

The InChIKey is GUHXOIWNAHVDBK-SVBPBHIXSA-N. The full InChI is InChI=1S/C33H42FN3O8S2/c1-3-43-28-12-11-25(24-9-7-23(19-35)8-10-24)17-31(28)47(41,42)37-15-13-33(14-16-37)18-26(21-45-33)36-20-27(38)22-44-29-5-4-6-30(32(29)34)46(2,39)40/h4-12,17,26-27,36,38H,3,13-16,18-22,35H2,1-2H3/t26-,27-/m0/s1.

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

(2S)-1-[[(3S)-8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(2-fluoro-3-methylsulfonylphenoxy)propan-2-ol has a molecular weight of 691.84 g/mol, XLogP of 3.10, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[(3S)-8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(2-fluoro-3-methylsulfonylphenoxy)propan-2-ol is sourced from PubChem (CID 139485497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).