1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[(1S)-2-methyl-1-phenylpropyl]amino]ethanone

C22H29N3O3S — CID 9132300

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[(1S)-2-methyl-1-phenylpropyl]amino]ethanone
SMILESCC(C)[C@H](NCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C22H29N3O3S/c1-18(2)22(19-9-5-3-6-10-19)23-17-21(26)24-13-15-25(16-14-24)29(27,28)20-11-7-4-8-12-20/h3-12,18,22-23H,13-17H2,1-2H3/t22-/m0/s1
InChIKeyZQUUFUFTWZFVBJ-QFIPXVFZSA-N
MW415.56 g/mol
LogP2.51
Rot. Bonds7

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[(1S)-2-methyl-1-phenylpropyl]amino]ethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[(1S)-2-methyl-1-phenylpropyl]amino]ethanone (PubChem CID 9132300) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[(1S)-2-methyl-1-phenylpropyl]amino]ethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[(1S)-2-methyl-1-phenylpropyl]amino]ethanone
PubChem CID9132300
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[(1S)-2-methyl-1-phenylpropyl]amino]ethanone
SMILESCC(C)[C@H](NCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C22H29N3O3S/c1-18(2)22(19-9-5-3-6-10-19)23-17-21(26)24-13-15-25(16-14-24)29(27,28)20-11-7-4-8-12-20/h3-12,18,22-23H,13-17H2,1-2H3/t22-/m0/s1
InChIKeyZQUUFUFTWZFVBJ-QFIPXVFZSA-N
XLogP2.51
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[(1R)-2-methyl-1-phenylpropyl]amino]ethanone
CID 9132302
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2-(methylamino)ethanone
CID 119748126
2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 18150327
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110797383
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 55926928
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-bromopropan-1-one
CID 107903486
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 39983067
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(1-phenylethylamino)ethanone
CID 112796511
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2S,3R)-1-hydroxy-3-methylpentan-2-yl]-4-oxobutanamide
CID 97332694
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxobutanamide
CID 97332697
1-[4-(benzenesulfonyl)piperazin-1-yl]-3,3-dicyclopropylpropan-1-one
CID 48571952

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[(1S)-2-methyl-1-phenylpropyl]amino]ethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[(1S)-2-methyl-1-phenylpropyl]amino]ethanone (CID 9132300) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[(1S)-2-methyl-1-phenylpropyl]amino]ethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[(1S)-2-methyl-1-phenylpropyl]amino]ethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[(1S)-2-methyl-1-phenylpropyl]amino]ethanone is CC(C)[C@H](NCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[(1S)-2-methyl-1-phenylpropyl]amino]ethanone?
The InChIKey is ZQUUFUFTWZFVBJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-18(2)22(19-9-5-3-6-10-19)23-17-21(26)24-13-15-25(16-14-24)29(27,28)20-11-7-4-8-12-20/h3-12,18,22-23H,13-17H2,1-2H3/t22-/m0/s1.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[(1S)-2-methyl-1-phenylpropyl]amino]ethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[(1S)-2-methyl-1-phenylpropyl]amino]ethanone has a molecular weight of 415.56 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[[(1S)-2-methyl-1-phenylpropyl]amino]ethanone is sourced from PubChem (CID 9132300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).