2-benzylsulfonyl-4-(2-hydroxypropan-2-yl)-7,8-diphenyl-2-azaspiro[4.4]non-7-en-9-one

C30H31NO4S — CID 102219443

IUPAC2-benzylsulfonyl-4-(2-hydroxypropan-2-yl)-7,8-diphenyl-2-azaspiro[4.4]non-7-en-9-one
SMILESCC(C)(O)C1CN(S(=O)(=O)Cc2ccccc2)CC12CC(c1ccccc1)=C(c1ccccc1)C2=O
InChIInChI=1S/C30H31NO4S/c1-29(2,33)26-19-31(36(34,35)20-22-12-6-3-7-13-22)21-30(26)18-25(23-14-8-4-9-15-23)27(28(30)32)24-16-10-5-11-17-24/h3-17,26,33H,18-21H2,1-2H3
InChIKeyFGCRKHWTWOKNIJ-UHFFFAOYSA-N
MW501.65 g/mol
LogP4.79
Rot. Bonds6

About 2-benzylsulfonyl-4-(2-hydroxypropan-2-yl)-7,8-diphenyl-2-azaspiro[4.4]non-7-en-9-one

2-benzylsulfonyl-4-(2-hydroxypropan-2-yl)-7,8-diphenyl-2-azaspiro[4.4]non-7-en-9-one (PubChem CID 102219443) has the molecular formula C30H31NO4S and a molecular weight of 501.65 g/mol. Its IUPAC name is 2-benzylsulfonyl-4-(2-hydroxypropan-2-yl)-7,8-diphenyl-2-azaspiro[4.4]non-7-en-9-one.

Molecular Properties

Compound Name2-benzylsulfonyl-4-(2-hydroxypropan-2-yl)-7,8-diphenyl-2-azaspiro[4.4]non-7-en-9-one
PubChem CID102219443
Molecular FormulaC30H31NO4S
Molecular Weight501.65 g/mol
Exact Mass501.20
IUPAC Name2-benzylsulfonyl-4-(2-hydroxypropan-2-yl)-7,8-diphenyl-2-azaspiro[4.4]non-7-en-9-one
SMILESCC(C)(O)C1CN(S(=O)(=O)Cc2ccccc2)CC12CC(c1ccccc1)=C(c1ccccc1)C2=O
InChIInChI=1S/C30H31NO4S/c1-29(2,33)26-19-31(36(34,35)20-22-12-6-3-7-13-22)21-30(26)18-25(23-14-8-4-9-15-23)27(28(30)32)24-16-10-5-11-17-24/h3-17,26,33H,18-21H2,1-2H3
InChIKeyFGCRKHWTWOKNIJ-UHFFFAOYSA-N
XLogP4.79
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

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(3S)-1-benzylsulfonylpiperidin-3-ol
CID 92966032
4-benzylsulfonyl-1,2-dimethylpiperazine
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1-benzylsulfonyl-3-methylpiperazine
CID 65449944
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CID 90537508

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-4-(2-hydroxypropan-2-yl)-7,8-diphenyl-2-azaspiro[4.4]non-7-en-9-one?
The IUPAC name of 2-benzylsulfonyl-4-(2-hydroxypropan-2-yl)-7,8-diphenyl-2-azaspiro[4.4]non-7-en-9-one (CID 102219443) is 2-benzylsulfonyl-4-(2-hydroxypropan-2-yl)-7,8-diphenyl-2-azaspiro[4.4]non-7-en-9-one.
What is the SMILES notation for 2-benzylsulfonyl-4-(2-hydroxypropan-2-yl)-7,8-diphenyl-2-azaspiro[4.4]non-7-en-9-one?
The canonical SMILES for 2-benzylsulfonyl-4-(2-hydroxypropan-2-yl)-7,8-diphenyl-2-azaspiro[4.4]non-7-en-9-one is CC(C)(O)C1CN(S(=O)(=O)Cc2ccccc2)CC12CC(c1ccccc1)=C(c1ccccc1)C2=O.
What is the InChIKey of 2-benzylsulfonyl-4-(2-hydroxypropan-2-yl)-7,8-diphenyl-2-azaspiro[4.4]non-7-en-9-one?
The InChIKey is FGCRKHWTWOKNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4S/c1-29(2,33)26-19-31(36(34,35)20-22-12-6-3-7-13-22)21-30(26)18-25(23-14-8-4-9-15-23)27(28(30)32)24-16-10-5-11-17-24/h3-17,26,33H,18-21H2,1-2H3.
What are the key properties of 2-benzylsulfonyl-4-(2-hydroxypropan-2-yl)-7,8-diphenyl-2-azaspiro[4.4]non-7-en-9-one?
2-benzylsulfonyl-4-(2-hydroxypropan-2-yl)-7,8-diphenyl-2-azaspiro[4.4]non-7-en-9-one has a molecular weight of 501.65 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-4-(2-hydroxypropan-2-yl)-7,8-diphenyl-2-azaspiro[4.4]non-7-en-9-one is sourced from PubChem (CID 102219443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).