1-[4-(4-benzylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-8-yl)piperazin-1-yl]ethanone

C22H27N3O4S — CID 86690658

IUPAC1-[4-(4-benzylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-8-yl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc3c(c2)OCCN(S(=O)(=O)Cc2ccccc2)C3)CC1
InChIInChI=1S/C22H27N3O4S/c1-18(26)23-9-11-24(12-10-23)21-8-7-20-16-25(13-14-29-22(20)15-21)30(27,28)17-19-5-3-2-4-6-19/h2-8,15H,9-14,16-17H2,1H3
InChIKeyYDHSYELCBSWTAF-UHFFFAOYSA-N
MW429.54 g/mol
LogP2.08
Rot. Bonds4

About 1-[4-(4-benzylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-8-yl)piperazin-1-yl]ethanone

1-[4-(4-benzylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-8-yl)piperazin-1-yl]ethanone (PubChem CID 86690658) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 1-[4-(4-benzylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-8-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-benzylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-8-yl)piperazin-1-yl]ethanone
PubChem CID86690658
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name1-[4-(4-benzylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-8-yl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc3c(c2)OCCN(S(=O)(=O)Cc2ccccc2)C3)CC1
InChIInChI=1S/C22H27N3O4S/c1-18(26)23-9-11-24(12-10-23)21-8-7-20-16-25(13-14-29-22(20)15-21)30(27,28)17-19-5-3-2-4-6-19/h2-8,15H,9-14,16-17H2,1H3
InChIKeyYDHSYELCBSWTAF-UHFFFAOYSA-N
XLogP2.08
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-8-yl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-benzylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-8-yl)piperazin-1-yl]ethanone (CID 86690658) is 1-[4-(4-benzylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-8-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-benzylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-8-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-benzylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-8-yl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc3c(c2)OCCN(S(=O)(=O)Cc2ccccc2)C3)CC1.
What is the InChIKey of 1-[4-(4-benzylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-8-yl)piperazin-1-yl]ethanone?
The InChIKey is YDHSYELCBSWTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-18(26)23-9-11-24(12-10-23)21-8-7-20-16-25(13-14-29-22(20)15-21)30(27,28)17-19-5-3-2-4-6-19/h2-8,15H,9-14,16-17H2,1H3.
What are the key properties of 1-[4-(4-benzylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-8-yl)piperazin-1-yl]ethanone?
1-[4-(4-benzylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-8-yl)piperazin-1-yl]ethanone has a molecular weight of 429.54 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-8-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 86690658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).