4-[[1-oxo-2-[(4-phenoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]sulfonyl]benzonitrile

C28H27N3O4S — CID 23135248

IUPAC4-[[1-oxo-2-[(4-phenoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]sulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCCC3(CCN(Cc4ccc(Oc5ccccc5)cc4)C3=O)C2)cc1
InChIInChI=1S/C28H27N3O4S/c29-19-22-9-13-26(14-10-22)36(33,34)31-17-4-15-28(21-31)16-18-30(27(28)32)20-23-7-11-25(12-8-23)35-24-5-2-1-3-6-24/h1-3,5-14H,4,15-18,20-21H2
InChIKeyBFRLGJHNBGOFHY-UHFFFAOYSA-N
MW501.61 g/mol
LogP4.55
Rot. Bonds6

About 4-[[1-oxo-2-[(4-phenoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]sulfonyl]benzonitrile

4-[[1-oxo-2-[(4-phenoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]sulfonyl]benzonitrile (PubChem CID 23135248) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is 4-[[1-oxo-2-[(4-phenoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[[1-oxo-2-[(4-phenoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]sulfonyl]benzonitrile
PubChem CID23135248
Molecular FormulaC28H27N3O4S
Molecular Weight501.61 g/mol
Exact Mass501.17
IUPAC Name4-[[1-oxo-2-[(4-phenoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]sulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCCC3(CCN(Cc4ccc(Oc5ccccc5)cc4)C3=O)C2)cc1
InChIInChI=1S/C28H27N3O4S/c29-19-22-9-13-26(14-10-22)36(33,34)31-17-4-15-28(21-31)16-18-30(27(28)32)20-23-7-11-25(12-8-23)35-24-5-2-1-3-6-24/h1-3,5-14H,4,15-18,20-21H2
InChIKeyBFRLGJHNBGOFHY-UHFFFAOYSA-N
XLogP4.55
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[1-oxo-2-[(4-phenoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]sulfonyl]benzonitrile with MolForge

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Related Compounds

2-[(4-phenoxyphenyl)methyl]-9-pyridin-3-ylsulfonyl-2,9-diazaspiro[4.5]decan-1-one
CID 23135240
9-benzylsulfonyl-2-[(4-phenoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one
CID 69438102
2-[(4-phenoxyphenyl)methyl]-9-(2-phenylethenylsulfonyl)-2,9-diazaspiro[4.5]decan-1-one
CID 69437337
9-(4-methylphenyl)sulfonyl-2-(4-phenoxyphenyl)-2,9-diazaspiro[4.5]decan-1-one
CID 69435907
2-benzyl-8-(4-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-1-one
CID 71771055
1-(4-phenoxyphenyl)sulfonylpiperidine
CID 779936
9-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 131652791
(5S)-9-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97490225
9-methylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 131661433
(5S)-9-methylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97490119
N,N-dimethyl-1-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decane-9-sulfonamide
CID 155878552
7-benzylsulfonyl-2-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-3-one
CID 91909942

Frequently Asked Questions

What is the IUPAC name of 4-[[1-oxo-2-[(4-phenoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]sulfonyl]benzonitrile?
The IUPAC name of 4-[[1-oxo-2-[(4-phenoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]sulfonyl]benzonitrile (CID 23135248) is 4-[[1-oxo-2-[(4-phenoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 4-[[1-oxo-2-[(4-phenoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]sulfonyl]benzonitrile?
The canonical SMILES for 4-[[1-oxo-2-[(4-phenoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]sulfonyl]benzonitrile is N#Cc1ccc(S(=O)(=O)N2CCCC3(CCN(Cc4ccc(Oc5ccccc5)cc4)C3=O)C2)cc1.
What is the InChIKey of 4-[[1-oxo-2-[(4-phenoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]sulfonyl]benzonitrile?
The InChIKey is BFRLGJHNBGOFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S/c29-19-22-9-13-26(14-10-22)36(33,34)31-17-4-15-28(21-31)16-18-30(27(28)32)20-23-7-11-25(12-8-23)35-24-5-2-1-3-6-24/h1-3,5-14H,4,15-18,20-21H2.
What are the key properties of 4-[[1-oxo-2-[(4-phenoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]sulfonyl]benzonitrile?
4-[[1-oxo-2-[(4-phenoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]sulfonyl]benzonitrile has a molecular weight of 501.61 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-oxo-2-[(4-phenoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 23135248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).