1-[4-(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)piperazin-1-yl]ethanone

C21H25N3O3S — CID 162676853

IUPAC1-[4-(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc3c(c2)CN(S(=O)(=O)Cc2ccccc2)C3)CC1
InChIInChI=1S/C21H25N3O3S/c1-17(25)22-9-11-23(12-10-22)21-8-7-19-14-24(15-20(19)13-21)28(26,27)16-18-5-3-2-4-6-18/h2-8,13H,9-12,14-16H2,1H3
InChIKeyMBHNZXFPJRSSRS-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.20
Rot. Bonds4

About 1-[4-(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)piperazin-1-yl]ethanone

1-[4-(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)piperazin-1-yl]ethanone (PubChem CID 162676853) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-[4-(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)piperazin-1-yl]ethanone
PubChem CID162676853
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name1-[4-(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc3c(c2)CN(S(=O)(=O)Cc2ccccc2)C3)CC1
InChIInChI=1S/C21H25N3O3S/c1-17(25)22-9-11-23(12-10-22)21-8-7-19-14-24(15-20(19)13-21)28(26,27)16-18-5-3-2-4-6-18/h2-8,13H,9-12,14-16H2,1H3
InChIKeyMBHNZXFPJRSSRS-UHFFFAOYSA-N
XLogP2.20
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(4-acetylpiperazin-1-yl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
CID 26552718
3-(4-benzylsulfonylpiperazin-1-yl)phenol
CID 75402119
3-(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)-2-hydroxyprop-2-enamide
CID 69086548
(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)-tributylstannane
CID 21220316
6-(4-acetylpiperazin-1-yl)-N-methyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 164624817
4-(4-benzylsulfonylpiperazin-1-yl)pyridine-2-carboxamide
CID 133313373
N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
CID 71612300
1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one
CID 110797784
2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one
CID 119270045
1-(4-benzylsulfonylpiperazin-1-yl)-2-ethylbutan-1-one
CID 78779180
1-[4-[4-(2-phenylethyl)-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 175267293
(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrrol-3-yl)methanone
CID 110805281

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)piperazin-1-yl]ethanone (CID 162676853) is 1-[4-(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc3c(c2)CN(S(=O)(=O)Cc2ccccc2)C3)CC1.
What is the InChIKey of 1-[4-(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)piperazin-1-yl]ethanone?
The InChIKey is MBHNZXFPJRSSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-17(25)22-9-11-23(12-10-22)21-8-7-19-14-24(15-20(19)13-21)28(26,27)16-18-5-3-2-4-6-18/h2-8,13H,9-12,14-16H2,1H3.
What are the key properties of 1-[4-(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)piperazin-1-yl]ethanone?
1-[4-(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)piperazin-1-yl]ethanone has a molecular weight of 399.52 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-benzylsulfonyl-1,3-dihydroisoindol-5-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 162676853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).