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

C25H26N2O5S — CID 69084271

IUPAC9-[4-(1-benzofuran-5-yl)phenyl]sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(S(=O)(=O)c3ccc(-c4ccc5occc5c4)cc3)CC2)CN1C1CC1
InChIInChI=1S/C25H26N2O5S/c28-24-16-32-25(17-27(24)21-4-5-21)10-12-26(13-11-25)33(29,30)22-6-1-18(2-7-22)19-3-8-23-20(15-19)9-14-31-23/h1-3,6-9,14-15,21H,4-5,10-13,16-17H2
InChIKeyFLMTXTNNMQGKAM-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.64
Rot. Bonds4

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

9-[4-(1-benzofuran-5-yl)phenyl]sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 69084271) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is 9-[4-(1-benzofuran-5-yl)phenyl]sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[4-(1-benzofuran-5-yl)phenyl]sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID69084271
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name9-[4-(1-benzofuran-5-yl)phenyl]sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1COC2(CCN(S(=O)(=O)c3ccc(-c4ccc5occc5c4)cc3)CC2)CN1C1CC1
InChIInChI=1S/C25H26N2O5S/c28-24-16-32-25(17-27(24)21-4-5-21)10-12-26(13-11-25)33(29,30)22-6-1-18(2-7-22)19-3-8-23-20(15-19)9-14-31-23/h1-3,6-9,14-15,21H,4-5,10-13,16-17H2
InChIKeyFLMTXTNNMQGKAM-UHFFFAOYSA-N
XLogP3.64
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.64
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-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[4-(1-benzofuran-5-yl)phenyl]sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 69084271) is 9-[4-(1-benzofuran-5-yl)phenyl]sulfonyl-4-cyclopropyl-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-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[4-(1-benzofuran-5-yl)phenyl]sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is O=C1COC2(CCN(S(=O)(=O)c3ccc(-c4ccc5occc5c4)cc3)CC2)CN1C1CC1.
What is the InChIKey of 9-[4-(1-benzofuran-5-yl)phenyl]sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is FLMTXTNNMQGKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c28-24-16-32-25(17-27(24)21-4-5-21)10-12-26(13-11-25)33(29,30)22-6-1-18(2-7-22)19-3-8-23-20(15-19)9-14-31-23/h1-3,6-9,14-15,21H,4-5,10-13,16-17H2.
What are the key properties of 9-[4-(1-benzofuran-5-yl)phenyl]sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-[4-(1-benzofuran-5-yl)phenyl]sulfonyl-4-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 466.56 g/mol, XLogP of 3.64, 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-cyclopropyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 69084271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).