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(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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(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
SMILESNCc1ccc(-c2ccc(S(=O)(=O)N3CCC4(CC3)C[C@@H](NC[C@H](O)COc3cccc(S(=O)(=O)CCO)c3)CO4)cc2)cc1
InChIInChI=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
InChIKeyXLNVWNCZPCLQDN-IZLXSDGUSA-N
MW659.83 g/mol
LogP1.92
Rot. Bonds13

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 CID139486021
Molecular FormulaC32H41N3O8S2
Molecular Weight659.83 g/mol
Exact Mass659.23
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
SMILESNCc1ccc(-c2ccc(S(=O)(=O)N3CCC4(CC3)C[C@@H](NC[C@H](O)COc3cccc(S(=O)(=O)CCO)c3)CO4)cc2)cc1
InChIInChI=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
InChIKeyXLNVWNCZPCLQDN-IZLXSDGUSA-N
XLogP1.92
TPSA168.49 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.83
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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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).

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