1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone

C21H27N3O4S — CID 8760904

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
SMILESCOc1ccc(CN(C)CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C21H27N3O4S/c1-22(16-18-8-10-19(28-2)11-9-18)17-21(25)23-12-14-24(15-13-23)29(26,27)20-6-4-3-5-7-20/h3-11H,12-17H2,1-2H3
InChIKeyIZVRVCGTGUFCJF-UHFFFAOYSA-N
MW417.53 g/mol
LogP1.66
Rot. Bonds7

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone (PubChem CID 8760904) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
PubChem CID8760904
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
SMILESCOc1ccc(CN(C)CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C21H27N3O4S/c1-22(16-18-8-10-19(28-2)11-9-18)17-21(25)23-12-14-24(15-13-23)29(26,27)20-6-4-3-5-7-20/h3-11H,12-17H2,1-2H3
InChIKeyIZVRVCGTGUFCJF-UHFFFAOYSA-N
XLogP1.66
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl(methyl)amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 27133695
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl-methylamino]ethanone
CID 8908808
2-[(4-methoxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 119929401
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone
CID 4824777
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-N-(2-fluorophenyl)-4-methoxybenzenesulfonamide
CID 43900926
2-[benzyl(methyl)amino]-1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 55409398
1-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 26250294
3-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 4822535
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 1148025
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 7899574
1-[2-[(4-methoxyphenyl)methyl-methylamino]acetyl]piperidine-4-carboxamide
CID 51171015
1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 26559279

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone (CID 8760904) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone is COc1ccc(CN(C)CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone?
The InChIKey is IZVRVCGTGUFCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-22(16-18-8-10-19(28-2)11-9-18)17-21(25)23-12-14-24(15-13-23)29(26,27)20-6-4-3-5-7-20/h3-11H,12-17H2,1-2H3.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone has a molecular weight of 417.53 g/mol, XLogP of 1.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone is sourced from PubChem (CID 8760904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).