6-(4-benzylsulfonyl-3-methylpiperazin-1-yl)-8-methylbenzo[b][1,4]benzoxazepine

C26H27N3O3S — CID 42689905

IUPAC6-(4-benzylsulfonyl-3-methylpiperazin-1-yl)-8-methylbenzo[b][1,4]benzoxazepine
SMILESCc1ccc2c(c1)C(N1CCN(S(=O)(=O)Cc3ccccc3)C(C)C1)=Nc1ccccc1O2
InChIInChI=1S/C26H27N3O3S/c1-19-12-13-24-22(16-19)26(27-23-10-6-7-11-25(23)32-24)28-14-15-29(20(2)17-28)33(30,31)18-21-8-4-3-5-9-21/h3-13,16,20H,14-15,17-18H2,1-2H3
InChIKeyAJTRATSIMPJAIB-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.72
Rot. Bonds3

About 6-(4-benzylsulfonyl-3-methylpiperazin-1-yl)-8-methylbenzo[b][1,4]benzoxazepine

6-(4-benzylsulfonyl-3-methylpiperazin-1-yl)-8-methylbenzo[b][1,4]benzoxazepine (PubChem CID 42689905) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 6-(4-benzylsulfonyl-3-methylpiperazin-1-yl)-8-methylbenzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name6-(4-benzylsulfonyl-3-methylpiperazin-1-yl)-8-methylbenzo[b][1,4]benzoxazepine
PubChem CID42689905
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name6-(4-benzylsulfonyl-3-methylpiperazin-1-yl)-8-methylbenzo[b][1,4]benzoxazepine
SMILESCc1ccc2c(c1)C(N1CCN(S(=O)(=O)Cc3ccccc3)C(C)C1)=Nc1ccccc1O2
InChIInChI=1S/C26H27N3O3S/c1-19-12-13-24-22(16-19)26(27-23-10-6-7-11-25(23)32-24)28-14-15-29(20(2)17-28)33(30,31)18-21-8-4-3-5-9-21/h3-13,16,20H,14-15,17-18H2,1-2H3
InChIKeyAJTRATSIMPJAIB-UHFFFAOYSA-N
XLogP4.72
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-benzylsulfonylpiperazin-1-yl)-2,8-dimethylbenzo[b][1,4]benzoxazepine
CID 42689927
6-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methylbenzo[b][1,4]benzoxazepine
CID 42689906
6-[(3S)-4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]-8-methylbenzo[b][1,4]benzoxazepine
CID 93007060
N-ethyl-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689571
1-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-phenylethanone
CID 93006734
1-[2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 42688968
2-(3-methoxyphenyl)-1-[(2R)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone
CID 93006717
2-(3-methoxyphenyl)-1-[(2S)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]ethanone
CID 93006718
(2R)-N-(2-fluorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 93006927
N-(4-chlorophenyl)-2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazine-1-carboxamide
CID 42689570
1-[(2S)-4-(2,8-dimethylbenzo[b][1,4]benzoxazepin-6-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one
CID 93006736
[2-methyl-4-(8-methylbenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 42688981

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylsulfonyl-3-methylpiperazin-1-yl)-8-methylbenzo[b][1,4]benzoxazepine?
The IUPAC name of 6-(4-benzylsulfonyl-3-methylpiperazin-1-yl)-8-methylbenzo[b][1,4]benzoxazepine (CID 42689905) is 6-(4-benzylsulfonyl-3-methylpiperazin-1-yl)-8-methylbenzo[b][1,4]benzoxazepine.
What is the SMILES notation for 6-(4-benzylsulfonyl-3-methylpiperazin-1-yl)-8-methylbenzo[b][1,4]benzoxazepine?
The canonical SMILES for 6-(4-benzylsulfonyl-3-methylpiperazin-1-yl)-8-methylbenzo[b][1,4]benzoxazepine is Cc1ccc2c(c1)C(N1CCN(S(=O)(=O)Cc3ccccc3)C(C)C1)=Nc1ccccc1O2.
What is the InChIKey of 6-(4-benzylsulfonyl-3-methylpiperazin-1-yl)-8-methylbenzo[b][1,4]benzoxazepine?
The InChIKey is AJTRATSIMPJAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-19-12-13-24-22(16-19)26(27-23-10-6-7-11-25(23)32-24)28-14-15-29(20(2)17-28)33(30,31)18-21-8-4-3-5-9-21/h3-13,16,20H,14-15,17-18H2,1-2H3.
What are the key properties of 6-(4-benzylsulfonyl-3-methylpiperazin-1-yl)-8-methylbenzo[b][1,4]benzoxazepine?
6-(4-benzylsulfonyl-3-methylpiperazin-1-yl)-8-methylbenzo[b][1,4]benzoxazepine has a molecular weight of 461.59 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylsulfonyl-3-methylpiperazin-1-yl)-8-methylbenzo[b][1,4]benzoxazepine is sourced from PubChem (CID 42689905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).