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

C26H32N4O4S — CID 67393289

IUPAC(8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccccc1N1CCN(C(=O)C2=NOC3(CCN(S(=O)(=O)Cc4ccccc4)CC3)C2)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/h2-10H,11-20H2,1H3
InChIKeyRPBMCVGOBYQCFF-UHFFFAOYSA-N
MW496.63 g/mol
LogP2.78
Rot. Bonds5

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

(8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone (PubChem CID 67393289) 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-2-en-3-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
PubChem CID67393289
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Name(8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccccc1N1CCN(C(=O)C2=NOC3(CCN(S(=O)(=O)Cc4ccccc4)CC3)C2)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/h2-10H,11-20H2,1H3
InChIKeyRPBMCVGOBYQCFF-UHFFFAOYSA-N
XLogP2.78
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone (CID 67393289) is (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-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-2-en-3-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone is Cc1ccccc1N1CCN(C(=O)C2=NOC3(CCN(S(=O)(=O)Cc4ccccc4)CC3)C2)CC1.
What is the InChIKey of (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is RPBMCVGOBYQCFF-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/h2-10H,11-20H2,1H3.
What are the key properties of (8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone?
(8-benzylsulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 496.63 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 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-2-en-3-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 67393289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).