(8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone

C26H32N4O4S — CID 90976935

IUPAC(8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccccc1N1CCN(C(=O)C2=CC3(CCN(S(=O)(=O)Cc4ccccc4)CC3)ON2)CC1
InChIInChI=1S/C26H32N4O4S/c1-21-7-5-6-10-24(21)28-15-17-29(18-16-28)25(31)23-19-26(34-27-23)11-13-30(14-12-26)35(32,33)20-22-8-3-2-4-9-22/h2-10,19,27H,11-18,20H2,1H3
InChIKeyRHANWHYNZSQJSW-UHFFFAOYSA-N
MW496.63 g/mol
LogP2.43
Rot. Bonds5

About (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone

(8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone (PubChem CID 90976935) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
PubChem CID90976935
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Name(8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccccc1N1CCN(C(=O)C2=CC3(CCN(S(=O)(=O)Cc4ccccc4)CC3)ON2)CC1
InChIInChI=1S/C26H32N4O4S/c1-21-7-5-6-10-24(21)28-15-17-29(18-16-28)25(31)23-19-26(34-27-23)11-13-30(14-12-26)35(32,33)20-22-8-3-2-4-9-22/h2-10,19,27H,11-18,20H2,1H3
InChIKeyRHANWHYNZSQJSW-UHFFFAOYSA-N
XLogP2.43
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(E)-3-[2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 122513811
(E)-3-[2-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 122513819
3-[2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 173647568
3-[2-[4-[(3-fluorophenyl)methylsulfonyl]piperazin-1-yl]phenyl]-N-hydroxyprop-2-enamide
CID 173647575
1-[4-[2-[4-(4-Fluorophenyl)piperazin-1-yl]sulfonyl-1-(hydroxyamino)ethyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 174428923
(2Z)-4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]-1,1-dioxo-1,4-thiazinan-3-one
CID 10296010
2-[3-(benzylsulfonylamino)-2-oxoquinolin-1-yl]-N-methylacetamide
CID 20765784
N-[2-[3-(2-methylphenyl)-2-oxo-4-phenyl-5-(piperazine-1-carbonyl)imidazol-1-yl]ethyl]propane-2-sulfonamide
CID 59292391
(8-Benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 67393289
4-Benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]-1,1-dioxo-1,4-thiazinan-3-one
CID 69501426
8-(dimethylsulfamoyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91148754
[4-(2,4-Dimethylphenyl)piperazin-1-yl]-[8-(4-methylphenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone
CID 91208450

Frequently Asked Questions

What is the IUPAC name of (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone (CID 90976935) is (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone is Cc1ccccc1N1CCN(C(=O)C2=CC3(CCN(S(=O)(=O)Cc4ccccc4)CC3)ON2)CC1.
What is the InChIKey of (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is RHANWHYNZSQJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-21-7-5-6-10-24(21)28-15-17-29(18-16-28)25(31)23-19-26(34-27-23)11-13-30(14-12-26)35(32,33)20-22-8-3-2-4-9-22/h2-10,19,27H,11-18,20H2,1H3.
What are the key properties of (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone?
(8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 496.63 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 90976935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).