(2S)-1-[[(3R)-8-[4-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-(2-hydroxyethylsulfonyl)phenoxy]propan-2-ol

C32H41N3O8S2 — CID 139486021

About (2S)-1-[[(3R)-8-[4-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-(2-hydroxyethylsulfonyl)phenoxy]propan-2-ol

(2S)-1-[[(3R)-8-[4-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-(2-hydroxyethylsulfonyl)phenoxy]propan-2-ol (PubChem CID 139486021) has the molecular formula C32H41N3O8S2 and a molecular weight of 659.83 g/mol. Its IUPAC name is (2S)-1-[[(3R)-8-[4-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-(2-hydroxyethylsulfonyl)phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[[(3R)-8-[4-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-(2-hydroxyethylsulfonyl)phenoxy]propan-2-ol
• PubChem CID: 139486021
• Molecular Formula: C32H41N3O8S2
• Molecular Weight: 659.83 g/mol
• Exact Mass: 659.23
• IUPAC Name: (2S)-1-[[(3R)-8-[4-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-(2-hydroxyethylsulfonyl)phenoxy]propan-2-ol
• SMILES: NCc1ccc(-c2ccc(S(=O)(=O)N3CCC4(CC3)C[C@@H](NC[C@H](O)COc3cccc(S(=O)(=O)CCO)c3)CO4)cc2)cc1
• InChI: InChI=1S/C32H41N3O8S2/c33-20-24-4-6-25(7-5-24)26-8-10-30(11-9-26)45(40,41)35-14-12-32(13-15-35)19-27(22-43-32)34-21-28(37)23-42-29-2-1-3-31(18-29)44(38,39)17-16-36/h1-11,18,27-28,34,36-37H,12-17,19-23,33H2/t27-,28+/m1/s1
• InChIKey: XLNVWNCZPCLQDN-IZLXSDGUSA-N
• XLogP: 1.92
• TPSA: 168.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.83
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[[(3R)-8-[4-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-(2-hydroxyethylsulfonyl)phenoxy]propan-2-ol (CID 139486021) is (2S)-1-[[(3R)-8-[4-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-(2-hydroxyethylsulfonyl)phenoxy]propan-2-ol.

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

The canonical SMILES for (2S)-1-[[(3R)-8-[4-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-(2-hydroxyethylsulfonyl)phenoxy]propan-2-ol is NCc1ccc(-c2ccc(S(=O)(=O)N3CCC4(CC3)C[C@@H](NC[C@H](O)COc3cccc(S(=O)(=O)CCO)c3)CO4)cc2)cc1.

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

The InChIKey is XLNVWNCZPCLQDN-IZLXSDGUSA-N. The full InChI is InChI=1S/C32H41N3O8S2/c33-20-24-4-6-25(7-5-24)26-8-10-30(11-9-26)45(40,41)35-14-12-32(13-15-35)19-27(22-43-32)34-21-28(37)23-42-29-2-1-3-31(18-29)44(38,39)17-16-36/h1-11,18,27-28,34,36-37H,12-17,19-23,33H2/t27-,28+/m1/s1.

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

(2S)-1-[[(3R)-8-[4-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-(2-hydroxyethylsulfonyl)phenoxy]propan-2-ol has a molecular weight of 659.83 g/mol, XLogP of 1.92, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[(3R)-8-[4-[4-(aminomethyl)phenyl]phenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-[3-(2-hydroxyethylsulfonyl)phenoxy]propan-2-ol is sourced from PubChem (CID 139486021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).