9-benzylsulfonyl-2-[(4-phenoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one

C28H30N2O4S — CID 69438102

IUPAC9-benzylsulfonyl-2-[(4-phenoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one
SMILESO=C1N(Cc2ccc(Oc3ccccc3)cc2)CCC12CCCN(S(=O)(=O)Cc1ccccc1)C2
InChIInChI=1S/C28H30N2O4S/c31-27-28(16-7-18-30(22-28)35(32,33)21-24-8-3-1-4-9-24)17-19-29(27)20-23-12-14-26(15-13-23)34-25-10-5-2-6-11-25/h1-6,8-15H,7,16-22H2
InChIKeySGCKZBBGXNEDGJ-UHFFFAOYSA-N
MW490.63 g/mol
LogP4.82
Rot. Bonds7

About 9-benzylsulfonyl-2-[(4-phenoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one

9-benzylsulfonyl-2-[(4-phenoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one (PubChem CID 69438102) has the molecular formula C28H30N2O4S and a molecular weight of 490.63 g/mol. Its IUPAC name is 9-benzylsulfonyl-2-[(4-phenoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name9-benzylsulfonyl-2-[(4-phenoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one
PubChem CID69438102
Molecular FormulaC28H30N2O4S
Molecular Weight490.63 g/mol
Exact Mass490.19
IUPAC Name9-benzylsulfonyl-2-[(4-phenoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one
SMILESO=C1N(Cc2ccc(Oc3ccccc3)cc2)CCC12CCCN(S(=O)(=O)Cc1ccccc1)C2
InChIInChI=1S/C28H30N2O4S/c31-27-28(16-7-18-30(22-28)35(32,33)21-24-8-3-1-4-9-24)17-19-29(27)20-23-12-14-26(15-13-23)34-25-10-5-2-6-11-25/h1-6,8-15H,7,16-22H2
InChIKeySGCKZBBGXNEDGJ-UHFFFAOYSA-N
XLogP4.82
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-phenoxyphenyl)methyl]-9-(2-phenylethenylsulfonyl)-2,9-diazaspiro[4.5]decan-1-one
CID 69437337
2-[(4-phenoxyphenyl)methyl]-9-pyridin-3-ylsulfonyl-2,9-diazaspiro[4.5]decan-1-one
CID 23135240
4-[[1-oxo-2-[(4-phenoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]sulfonyl]benzonitrile
CID 23135248
7-benzylsulfonyl-2-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[3.5]nonan-3-one
CID 91909942
(5S)-7-ethylsulfonyl-2-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 97451697
(5S)-9-methylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97490119
9-methylsulfonyl-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 131661433
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
2-benzyl-8-(4-methoxyphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-1-one
CID 71771055
9-(4-methylphenyl)sulfonyl-2-(4-phenoxyphenyl)-2,9-diazaspiro[4.5]decan-1-one
CID 69435907
7-ethylsulfonyl-2-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 131659144

Frequently Asked Questions

What is the IUPAC name of 9-benzylsulfonyl-2-[(4-phenoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one?
The IUPAC name of 9-benzylsulfonyl-2-[(4-phenoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one (CID 69438102) is 9-benzylsulfonyl-2-[(4-phenoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 9-benzylsulfonyl-2-[(4-phenoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 9-benzylsulfonyl-2-[(4-phenoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one is O=C1N(Cc2ccc(Oc3ccccc3)cc2)CCC12CCCN(S(=O)(=O)Cc1ccccc1)C2.
What is the InChIKey of 9-benzylsulfonyl-2-[(4-phenoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one?
The InChIKey is SGCKZBBGXNEDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4S/c31-27-28(16-7-18-30(22-28)35(32,33)21-24-8-3-1-4-9-24)17-19-29(27)20-23-12-14-26(15-13-23)34-25-10-5-2-6-11-25/h1-6,8-15H,7,16-22H2.
What are the key properties of 9-benzylsulfonyl-2-[(4-phenoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one?
9-benzylsulfonyl-2-[(4-phenoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one has a molecular weight of 490.63 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzylsulfonyl-2-[(4-phenoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 69438102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).