1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride

C15H24ClN3O3S — CID 119678284

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
SMILESCNCCCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.Cl
InChIInChI=1S/C15H23N3O3S.ClH/c1-16-9-5-8-15(19)17-10-12-18(13-11-17)22(20,21)14-6-3-2-4-7-14;/h2-4,6-7,16H,5,8-13H2,1H3;1H
InChIKeyVBWSHGBJVHHKDE-UHFFFAOYSA-N
MW361.90 g/mol
LogP0.94
Rot. Bonds6

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride

1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride (PubChem CID 119678284) has the molecular formula C15H24ClN3O3S and a molecular weight of 361.90 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
PubChem CID119678284
Molecular FormulaC15H24ClN3O3S
Molecular Weight361.90 g/mol
Exact Mass361.12
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
SMILESCNCCCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.Cl
InChIInChI=1S/C15H23N3O3S.ClH/c1-16-9-5-8-15(19)17-10-12-18(13-11-17)22(20,21)14-6-3-2-4-7-14;/h2-4,6-7,16H,5,8-13H2,1H3;1H
InChIKeyVBWSHGBJVHHKDE-UHFFFAOYSA-N
XLogP0.94
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.90
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutyl]prop-2-enamide
CID 154870943
7-amino-1-[4-(benzenesulfonyl)piperazin-1-yl]heptan-1-one
CID 119678275
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2-(methylamino)ethanone
CID 119748126
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione
CID 42910150
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-tert-butylphenoxy)butan-1-one
CID 16550663
1-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119754849
3-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]propan-1-one
CID 119302930
4-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
CID 120561211
1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
CID 119879983
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
CID 26500148
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxobutanamide
CID 55948679

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride (CID 119678284) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride is CNCCCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.Cl.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride?
The InChIKey is VBWSHGBJVHHKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S.ClH/c1-16-9-5-8-15(19)17-10-12-18(13-11-17)22(20,21)14-6-3-2-4-7-14;/h2-4,6-7,16H,5,8-13H2,1H3;1H.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride?
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride has a molecular weight of 361.90 g/mol, XLogP of 0.94, 6 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]-4-(methylamino)butan-1-one;hydrochloride is sourced from PubChem (CID 119678284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).