9-[4-(1-benzofuran-5-yl)phenyl]sulfonyl-4-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C24H26N2O5S — CID 69081490

IUPAC9-[4-(1-benzofuran-5-yl)phenyl]sulfonyl-4-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCCN1CC2(CCN(S(=O)(=O)c3ccc(-c4ccc5occc5c4)cc3)CC2)OCC1=O
InChIInChI=1S/C24H26N2O5S/c1-2-25-17-24(31-16-23(25)27)10-12-26(13-11-24)32(28,29)21-6-3-18(4-7-21)19-5-8-22-20(15-19)9-14-30-22/h3-9,14-15H,2,10-13,16-17H2,1H3
InChIKeyRZLUSKXGVPPJDQ-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.50
Rot. Bonds4

About 9-[4-(1-benzofuran-5-yl)phenyl]sulfonyl-4-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-[4-(1-benzofuran-5-yl)phenyl]sulfonyl-4-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 69081490) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is 9-[4-(1-benzofuran-5-yl)phenyl]sulfonyl-4-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[4-(1-benzofuran-5-yl)phenyl]sulfonyl-4-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID69081490
Molecular FormulaC24H26N2O5S
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC Name9-[4-(1-benzofuran-5-yl)phenyl]sulfonyl-4-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCCN1CC2(CCN(S(=O)(=O)c3ccc(-c4ccc5occc5c4)cc3)CC2)OCC1=O
InChIInChI=1S/C24H26N2O5S/c1-2-25-17-24(31-16-23(25)27)10-12-26(13-11-24)32(28,29)21-6-3-18(4-7-21)19-5-8-22-20(15-19)9-14-30-22/h3-9,14-15H,2,10-13,16-17H2,1H3
InChIKeyRZLUSKXGVPPJDQ-UHFFFAOYSA-N
XLogP3.50
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(1-benzofuran-5-yl)phenyl]sulfonyl-4-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[4-(1-benzofuran-5-yl)phenyl]sulfonyl-4-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 69081490) is 9-[4-(1-benzofuran-5-yl)phenyl]sulfonyl-4-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[4-(1-benzofuran-5-yl)phenyl]sulfonyl-4-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[4-(1-benzofuran-5-yl)phenyl]sulfonyl-4-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is CCN1CC2(CCN(S(=O)(=O)c3ccc(-c4ccc5occc5c4)cc3)CC2)OCC1=O.
What is the InChIKey of 9-[4-(1-benzofuran-5-yl)phenyl]sulfonyl-4-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is RZLUSKXGVPPJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-2-25-17-24(31-16-23(25)27)10-12-26(13-11-24)32(28,29)21-6-3-18(4-7-21)19-5-8-22-20(15-19)9-14-30-22/h3-9,14-15H,2,10-13,16-17H2,1H3.
What are the key properties of 9-[4-(1-benzofuran-5-yl)phenyl]sulfonyl-4-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[4-(1-benzofuran-5-yl)phenyl]sulfonyl-4-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 454.55 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(1-benzofuran-5-yl)phenyl]sulfonyl-4-ethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 69081490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).