4,8-bis(1-benzothiophen-3-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane

C23H22N2O5S4 — CID 58245521

IUPAC4,8-bis(1-benzothiophen-3-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane
SMILESO=S(=O)(c1csc2ccccc12)N1CCC2(CC1)OCCN2S(=O)(=O)c1csc2ccccc12
InChIInChI=1S/C23H22N2O5S4/c26-33(27,21-15-31-19-7-3-1-5-17(19)21)24-11-9-23(10-12-24)25(13-14-30-23)34(28,29)22-16-32-20-8-4-2-6-18(20)22/h1-8,15-16H,9-14H2
InChIKeyPBFFLURLDLOCSY-UHFFFAOYSA-N
MW534.71 g/mol
LogP4.32
Rot. Bonds4

About 4,8-bis(1-benzothiophen-3-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane

4,8-bis(1-benzothiophen-3-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane (PubChem CID 58245521) has the molecular formula C23H22N2O5S4 and a molecular weight of 534.71 g/mol. Its IUPAC name is 4,8-bis(1-benzothiophen-3-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name4,8-bis(1-benzothiophen-3-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane
PubChem CID58245521
Molecular FormulaC23H22N2O5S4
Molecular Weight534.71 g/mol
Exact Mass534.04
IUPAC Name4,8-bis(1-benzothiophen-3-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane
SMILESO=S(=O)(c1csc2ccccc12)N1CCC2(CC1)OCCN2S(=O)(=O)c1csc2ccccc12
InChIInChI=1S/C23H22N2O5S4/c26-33(27,21-15-31-19-7-3-1-5-17(19)21)24-11-9-23(10-12-24)25(13-14-30-23)34(28,29)22-16-32-20-8-4-2-6-18(20)22/h1-8,15-16H,9-14H2
InChIKeyPBFFLURLDLOCSY-UHFFFAOYSA-N
XLogP4.32
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.71
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,8-bis(1-benzothiophen-3-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane?
The IUPAC name of 4,8-bis(1-benzothiophen-3-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane (CID 58245521) is 4,8-bis(1-benzothiophen-3-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane.
What is the SMILES notation for 4,8-bis(1-benzothiophen-3-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane?
The canonical SMILES for 4,8-bis(1-benzothiophen-3-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane is O=S(=O)(c1csc2ccccc12)N1CCC2(CC1)OCCN2S(=O)(=O)c1csc2ccccc12.
What is the InChIKey of 4,8-bis(1-benzothiophen-3-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane?
The InChIKey is PBFFLURLDLOCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S4/c26-33(27,21-15-31-19-7-3-1-5-17(19)21)24-11-9-23(10-12-24)25(13-14-30-23)34(28,29)22-16-32-20-8-4-2-6-18(20)22/h1-8,15-16H,9-14H2.
What are the key properties of 4,8-bis(1-benzothiophen-3-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane?
4,8-bis(1-benzothiophen-3-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane has a molecular weight of 534.71 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis(1-benzothiophen-3-ylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]decane is sourced from PubChem (CID 58245521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).